data_CAZRTINBFEO7_publ

_pd_block_id
  2011-12-11T12:50|CAZRTINBFEO7|Karl_Whittle|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2011-12-11T12:50
_audit_author_name                     "Karl Whittle"
_audit_update_record
; 2011-12-11T12:50  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# this information describes the project, paper etc. for the CIF             #
# Acta Cryst. Section C papers and editorial correspondence is generated     #
# from the information in this section                                       #
#                                                                            #
#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
#                                                 Version 14 December 1998   #
#=============================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name            ?   # Name of author for correspondence
_publ_contact_author_address             # Address of author for correspondence
; ?
;
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
; ?
;

_publ_requested_journal              ?
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO

#==============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
	_publ_author_name
        _publ_author_footnote
	_publ_author_address
 ?                                   #<--'Last name, first name'
; ?
;
; ?
;

#==============================================================================

# 4. TEXT

_publ_section_synopsis
;  ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here.
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_ls_weighting_scheme       ?
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      ?
_refine_ls_extinction_coef        ?
_refine_ls_number_constraints     ?

_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?

_pd_char_colour                   ?       # use ICDD colour descriptions
data_CAZRTINBFEO7_overall

_refine_ls_shift/su_max                18.12
_refine_ls_shift/su_mean               1.90
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           118
_refine_ls_goodness_of_fit_all         1.59
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2011-12-11T12:50|CAZRTINBFEO7_phase1|Karl_Whittle||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      ?

# Information for phase 1
data_CAZRTINBFEO7_phase_1

_pd_block_id
  2011-12-11T12:50|CAZRTINBFEO7_phase1|Karl_Whittle||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   ?

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                         CaZrTiNbFeO7
_cell_length_a                         12.527951(14)
_cell_length_b                         7.304224(8)
_cell_length_c                         11.426725(13)
_cell_angle_alpha                      90.0
_cell_angle_beta                       100.60200(10)
_cell_angle_gamma                      90.0
_cell_volume                           1027.7750(10)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "C 1 2/c 1"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x,+y,-z+1/2 
      -1 -x,-y,-z 
      -2 +x,-y,+z+1/2 
     101 +x+1/2,+y+1/2,+z 
     102 -x+1/2,+y+1/2,-z+1/2 
    -101 -x+1/2,-y+1/2,-z 
    -102 +x+1/2,-y+1/2,+z+1/2 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Ca
Ca      0.37500(5)   0.12327(11)  0.49615(5)   1.0        Uiso   0.00885(13)   8
Ti
A-Ti    0.24985(4)   0.12456(10)  0.74455(4)   0.46597    Uiso   0.01216(10)   8
Ti
B-Ti    0.47068(7)   0.05956(11)  0.25189(10)  0.17       Uiso   0.00799(23)   8
Ti
C-Ti    0.0          0.12743(13)  0.25         0.72807    Uiso   0.01454(16)   4
O-
O1      0.30127(8)   0.13051(19)  0.28278(9)   1.0        Uiso   0.02033(31)   8
O-
O2      0.46962(9)   0.13773(19)  0.09720(8)   1.0        Uiso   0.01151(28)   8
O-
O3      0.20534(10)  0.08372(14)  0.57080(9)   1.0        Uiso   0.00808(32)   8
O-
O4      0.39595(9)   0.16728(15)  0.71794(9)   1.0        Uiso   0.01232(32)   8
O-
O5      0.71063(9)   0.17600(15)  0.58300(10)  1.0        Uiso   0.01167(35)   8
O-
O6     -0.00320(9)   0.12173(18)  0.41761(8)   1.0        Uiso   0.01079(28)   8
O-
O7      0.11246(10)  0.05264(13)  0.79133(10)  1.0        Uiso   0.01009(31)   8
Zr
Zr      0.120624(25  0.12688(5)   0.972939(23  1.0        Uiso   0.01558(7)    8
Fe
Fe-A    0.24985(4)   0.12456(10)  0.74455(4)   0.17       Uiso   0.01216(10)   8
Fe
Fe-B    0.47068(7)   0.05956(11)  0.25189(10)  0.33       Uiso   0.00799(23)   8
Nb
Nb-A    0.24985(4)   0.12456(10)  0.74455(4)   0.36403    Uiso   0.01216(10)   8
Nb
Nb-C    0.0          0.12743(13)  0.25         0.27193    Uiso   0.01454(16)   4

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Ca  8.0        
                   Ti  8.0        
                   O- 56.0        
                   Zr  8.0        
                   Fe  4.0        
                   Nb  4.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca Fe0.50 Nb0.50 O7 Ti1.00 Zr"
_chemical_formula_weight               365.57
_cell_formula_units_Z                  8

# MOLECULAR GEOMETRY

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  Ca        Ca              3.5998(13)  .     -1_656  N
  Ca        Ca              3.6532(13)  .   -101_446  N
  Ca        A-Ti             3.4860(8)  .      1_555  N
  Ca        A-Ti             3.5131(9)  .     -2_554  N
  Ca        A-Ti             3.4381(8)  .   -101_446  N
  Ca        B-Ti            3.2673(12)  .      1_555  N
  Ca        B-Ti            3.7421(12)  .      2_655  N
  Ca        B-Ti            3.4296(12)  .     -1_656  N
  Ca        B-Ti            3.2358(12)  .     -2_555  N
  Ca        C-Ti             3.5370(9)  .   -101_446  N
  Ca        O1              2.4437(12)  .      1_555  N
  Ca        O2              2.3880(12)  .      2_655  N
  Ca        O2              2.4226(14)  .     -2_555  N
  Ca        O3              2.4486(13)  .      1_555  N
  Ca        O3              2.4281(12)  .   -101_446  N
  Ca        O4              2.5200(12)  .      1_555  N
  Ca        O5              2.5278(13)  .     -1_656  N
  Ca        O6              2.5372(14)  .   -101_446  N
  Ca        Zr               3.6405(8)  .     -2_554  N
  Ca        Zr               3.6423(8)  .    102_546  N
  Ca        Zr               3.6949(8)  .    102_556  N
  Ca        Zr               3.6291(8)  .   -102_444  N
  Ca        Fe-A             3.4860(8)  .      1_555  N
  Ca        Fe-A             3.5131(9)  .     -2_554  N
  Ca        Fe-A             3.4381(8)  .   -101_446  N
  Ca        Fe-B            3.2673(12)  .      1_555  N
  Ca        Fe-B            3.4296(12)  .     -1_656  N
  Ca        Fe-B            3.2358(12)  .     -2_555  N
  Ca        Nb-A             3.4860(8)  .      1_555  N
  Ca        Nb-A             3.5131(9)  .     -2_554  N
  Ca        Nb-A             3.4381(8)  .   -101_446  N
  Ca        Nb-C             3.5370(9)  .   -101_446  N
  A-Ti      Ca               3.4860(8)  .      1_555  N
  A-Ti      Ca               3.5131(9)  .     -2_555  N
  A-Ti      Ca               3.4381(8)  .   -101_446  N
  A-Ti      B-Ti            3.0634(10)  .     -2_555  N
  A-Ti      O1              1.9933(15)  .     -2_555  N
  A-Ti      O1              1.9065(15)  .   -101_446  N
  A-Ti      O3              1.9835(11)  .      1_555  N
  A-Ti      O4              1.9351(13)  .      1_555  N
  A-Ti      O5              1.9776(12)  .      2_656  N
  A-Ti      O7              1.9655(14)  .      1_555  N
  A-Ti      Zr               3.3147(5)  .      1_555  N
  A-Ti      Fe-B            3.0634(10)  .     -2_555  N
  B-Ti      Ca              3.2673(12)  .      1_555  N
  B-Ti      Ca              3.7421(12)  .      2_655  N
  B-Ti      Ca              3.4296(12)  .     -1_656  N
  B-Ti      Ca              3.2358(12)  .     -2_554  N
  B-Ti      A-Ti            3.0634(10)  .     -2_554  N
  B-Ti      B-Ti            0.7437(17)  .      2_655  N
  B-Ti      C-Ti            3.1782(12)  .    101_545  N
  B-Ti      O1              2.2745(14)  .      1_555  N
  B-Ti      O2              1.8552(14)  .      1_555  N
  B-Ti      O2              1.8397(14)  .      2_655  N
  B-Ti      O4              2.3332(14)  .     -1_656  N
  B-Ti      O4              1.9075(14)  .     -2_554  N
  B-Ti      Fe-A            3.0634(10)  .     -2_554  N
  B-Ti      Fe-B            0.7437(17)  .      2_655  N
  B-Ti      Nb-A            3.0634(10)  .     -2_554  N
  B-Ti      Nb-C            3.1782(12)  .    101_545  N
  C-Ti      Ca               3.5370(9)  .   -101_446  N
  C-Ti      Ca               3.5370(9)  .   -102_344  N
  C-Ti      B-Ti            3.1782(12)  .    101_455  N
  C-Ti      B-Ti            3.1782(12)  .    102_555  N
  C-Ti      O4              1.9764(13)  .   -101_446  N
  C-Ti      O4              1.9764(13)  .   -102_344  N
  C-Ti      O6              1.9235(10)  .      1_555  N
  C-Ti      O6              1.9235(10)  .      2_555  N
  C-Ti      O7              1.9217(13)  .     -1_556  N
  C-Ti      O7              1.9217(13)  .     -2_554  N
  C-Ti      Zr               3.2874(6)  .     -1_556  N
  C-Ti      Zr               3.2874(6)  .     -2_554  N
  O1        Ca              2.4437(12)  .      1_555  N
  O1        A-Ti            1.9933(15)  .     -2_554  N
  O1        A-Ti            1.9065(15)  .   -101_446  N
  O1        B-Ti            2.2745(14)  .      1_555  N
  O1        Fe-A            1.9933(15)  .     -2_554  N
  O1        Fe-A            1.9065(15)  .   -101_446  N
  O1        Fe-B            2.2745(14)  .      1_555  N
  O1        Nb-A            1.9933(15)  .     -2_554  N
  O1        Nb-A            1.9065(15)  .   -101_446  N
  O2        Ca              2.3880(12)  .      2_655  N
  O2        Ca              2.4226(14)  .     -2_554  N
  O2        B-Ti            1.8552(14)  .      1_555  N
  O2        B-Ti            1.8397(14)  .      2_655  N
  O2        Zr              2.1315(13)  .   -101_446  N
  O2        Fe-B            1.8552(14)  .      1_555  N
  O2        Fe-B            1.8397(14)  .      2_655  N
  O3        Ca              2.4486(13)  .      1_555  N
  O3        Ca              2.4281(12)  .   -101_446  N
  O3        A-Ti            1.9835(11)  .      1_555  N
  O3        Zr              2.0752(12)  .     -2_554  N
  O3        Fe-A            1.9835(11)  .      1_555  N
  O3        Nb-A            1.9835(11)  .      1_555  N
  O4        Ca              2.5200(12)  .      1_555  N
  O4        A-Ti            1.9351(13)  .      1_555  N
  O4        B-Ti            2.3332(14)  .     -1_656  N
  O4        B-Ti            1.9075(14)  .     -2_555  N
  O4        C-Ti            1.9764(13)  .   -101_446  N
  O4        Fe-A            1.9351(13)  .      1_555  N
  O4        Fe-B            2.3332(14)  .     -1_656  N
  O4        Fe-B            1.9075(14)  .     -2_555  N
  O4        Nb-A            1.9351(13)  .      1_555  N
  O4        Nb-C            1.9764(13)  .   -101_446  N
  O5        Ca              2.5278(13)  .     -1_656  N
  O5        A-Ti            1.9776(12)  .      2_656  N
  O5        Zr              2.3460(12)  .      2_656  N
  O5        Zr              2.0986(11)  .   -102_444  N
  O5        Fe-A            1.9776(12)  .      2_656  N
  O5        Nb-A            1.9776(12)  .      2_656  N
  O6        Ca              2.5372(14)  .   -101_446  N
  O6        C-Ti            1.9235(10)  .      1_555  N
  O6        Zr              2.0992(11)  .      2_556  N
  O6        Zr              2.3964(13)  .     -2_554  N
  O6        Nb-C            1.9235(10)  .      1_555  N
  O7        A-Ti            1.9655(14)  .      1_555  N
  O7        C-Ti            1.9217(13)  .     -1_556  N
  O7        Zr              2.1290(12)  .      1_555  N
  O7        Fe-A            1.9655(14)  .      1_555  N
  O7        Nb-A            1.9655(14)  .      1_555  N
  O7        Nb-C            1.9217(13)  .     -1_556  N
  Zr        Ca               3.6405(8)  .     -2_555  N
  Zr        Ca               3.6949(8)  .    102_546  N
  Zr        Ca               3.6423(8)  .    102_556  N
  Zr        Ca               3.6291(8)  .   -102_345  N
  Zr        A-Ti             3.3147(5)  .      1_555  N
  Zr        C-Ti             3.2874(6)  .     -1_556  N
  Zr        O2              2.1315(13)  .   -101_446  N
  Zr        O3              2.0752(12)  .     -2_555  N
  Zr        O5              2.3460(12)  .      2_656  N
  Zr        O5              2.0986(11)  .   -102_345  N
  Zr        O6              2.0992(11)  .      2_556  N
  Zr        O6              2.3964(13)  .     -2_555  N
  Zr        O7              2.1290(12)  .      1_555  N
  Zr        Nb-A             3.3147(5)  .      1_555  N
  Zr        Nb-C             3.2874(6)  .     -1_556  N
  Fe-A      Ca               3.4860(8)  .      1_555  N
  Fe-A      Ca               3.5131(9)  .     -2_555  N
  Fe-A      Ca               3.4381(8)  .   -101_446  N
  Fe-A      B-Ti            3.0634(10)  .     -2_555  N
  Fe-A      O1              1.9933(15)  .     -2_555  N
  Fe-A      O1              1.9065(15)  .   -101_446  N
  Fe-A      O3              1.9835(11)  .      1_555  N
  Fe-A      O4              1.9351(13)  .      1_555  N
  Fe-A      O5              1.9776(12)  .      2_656  N
  Fe-A      O7              1.9655(14)  .      1_555  N
  Fe-B      Ca              3.2673(12)  .      1_555  N
  Fe-B      Ca              3.4296(12)  .     -1_656  N
  Fe-B      Ca              3.2358(12)  .     -2_554  N
  Fe-B      A-Ti            3.0634(10)  .     -2_554  N
  Fe-B      B-Ti            0.7437(17)  .      2_655  N
  Fe-B      O1              2.2745(14)  .      1_555  N
  Fe-B      O2              1.8552(14)  .      1_555  N
  Fe-B      O2              1.8397(14)  .      2_655  N
  Fe-B      O4              2.3332(14)  .     -1_656  N
  Fe-B      O4              1.9075(14)  .     -2_554  N
  Fe-B      Fe-B            0.7437(17)  .      2_655  N
  Fe-B      Nb-A            3.0634(10)  .     -2_554  N
  Nb-A      Ca               3.4860(8)  .      1_555  N
  Nb-A      Ca               3.5131(9)  .     -2_555  N
  Nb-A      Ca               3.4381(8)  .   -101_446  N
  Nb-A      B-Ti            3.0634(10)  .     -2_555  N
  Nb-A      O1              1.9933(15)  .     -2_555  N
  Nb-A      O1              1.9065(15)  .   -101_446  N
  Nb-A      O3              1.9835(11)  .      1_555  N
  Nb-A      O4              1.9351(13)  .      1_555  N
  Nb-A      O5              1.9776(12)  .      2_656  N
  Nb-A      O7              1.9655(14)  .      1_555  N
  Nb-A      Zr               3.3147(5)  .      1_555  N
  Nb-A      Fe-B            3.0634(10)  .     -2_555  N
  Nb-C      Ca               3.5370(9)  .   -101_446  N
  Nb-C      Ca               3.5370(9)  .   -102_344  N
  Nb-C      B-Ti            3.1782(12)  .    101_455  N
  Nb-C      B-Ti            3.1782(12)  .    102_555  N
  Nb-C      O4              1.9764(13)  .   -101_446  N
  Nb-C      O4              1.9764(13)  .   -102_344  N
  Nb-C      O6              1.9235(10)  .      1_555  N
  Nb-C      O6              1.9235(10)  .      2_555  N
  Nb-C      O7              1.9217(13)  .     -1_556  N
  Nb-C      O7              1.9217(13)  .     -2_554  N
  Nb-C      Zr               3.2874(6)  .     -1_556  N
  Nb-C      Zr               3.2874(6)  .     -2_554  N

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  Ca        Ca        Ca             177.233(35)     -1_656  .   -101_555  N
  Ca        Ca        B-Ti            59.690(22)     -1_656  .      1_555  N
  Ca        Ca        B-Ti            55.331(21)     -1_656  .     -1_656  N
  Ca        Ca        B-Ti            66.134(24)     -1_656  .     -2_445  N
  Ca        Ca        O1               101.69(4)     -1_656  .      1_555  N
  Ca        Ca        O2              41.923(32)     -1_656  .      2_655  N
  Ca        Ca        O2              41.192(28)     -1_656  .     -2_556  N
  Ca        Ca        O3               137.69(5)     -1_656  .      1_555  N
  Ca        Ca        O3               139.20(5)     -1_656  .   -101_556  N
  Ca        Ca        O4              96.319(35)     -1_656  .      1_555  N
  Ca        Ca        O5                83.47(4)     -1_656  .     -1_656  N
  Ca        Ca        O6                82.65(4)     -1_656  .   -101_556  N
  Ca        Ca        Fe-B            66.134(24)     -1_656  .     -2_556  N
  Ca        Ca        Nb-A           123.590(25)     -1_656  .   -101_556  N
  Ca        Ca        B-Ti           122.933(30)   -101_445  .      1_555  N
  Ca        Ca        B-Ti           122.038(29)   -101_445  .     -1_656  N
  Ca        Ca        B-Ti           111.358(28)   -101_445  .     -2_445  N
  Ca        Ca        O1              81.067(34)   -101_556  .      1_555  N
  Ca        Ca        O2               139.58(5)   -101_556  .      2_655  N
  Ca        Ca        O2               137.20(4)   -101_556  .     -2_556  N
  Ca        Ca        O3              41.274(28)   -101_556  .      1_555  N
  Ca        Ca        O3              41.700(32)   -101_556  .   -101_556  N
  Ca        Ca        O4              80.925(34)   -101_556  .      1_555  N
  Ca        Ca        O5                97.91(4)   -101_556  .     -1_656  N
  Ca        Ca        O6                95.90(4)   -101_556  .   -101_556  N
  Ca        Ca        Fe-B           111.358(28)   -101_556  .     -2_556  N
  Ca        Ca        Nb-A            58.796(18)   -101_556  .   -101_556  N
  B-Ti      Ca        B-Ti           115.021(27)      1_555  .     -1_656  N
  B-Ti      Ca        B-Ti           125.416(31)      1_555  .     -2_445  N
  B-Ti      Ca        O1              44.069(32)      1_555  .      1_555  N
  B-Ti      Ca        O2              33.627(29)      1_555  .      2_655  N
  B-Ti      Ca        O2              94.063(33)      1_555  .     -2_556  N
  B-Ti      Ca        O3               139.39(4)      1_555  .      1_555  N
  B-Ti      Ca        O3              93.001(35)      1_555  .   -101_556  N
  B-Ti      Ca        O4               152.95(4)      1_555  .      1_555  N
  B-Ti      Ca        O5              76.670(34)      1_555  .     -1_656  N
  B-Ti      Ca        O6              97.517(34)      1_555  .   -101_556  N
  B-Ti      Ca        Fe-B           125.416(31)      1_555  .     -2_556  N
  B-Ti      Ca        Nb-A            64.996(21)      1_555  .   -101_556  N
  B-Ti      Ca        B-Ti            12.374(30)     -1_656  .     -2_445  N
  B-Ti      Ca        O1               153.79(4)     -1_656  .      1_555  N
  B-Ti      Ca        O2              90.703(32)     -1_656  .      2_655  N
  B-Ti      Ca        O2              30.979(30)     -1_656  .     -2_556  N
  B-Ti      Ca        O3              93.038(34)     -1_656  .      1_555  N
  B-Ti      Ca        O3               138.13(4)     -1_656  .   -101_556  N
  B-Ti      Ca        O4              42.867(32)     -1_656  .      1_555  N
  B-Ti      Ca        O5              95.751(34)     -1_656  .     -1_656  N
  B-Ti      Ca        O6              74.990(33)     -1_656  .   -101_556  N
  B-Ti      Ca        Fe-B            12.374(30)     -1_656  .     -2_556  N
  B-Ti      Ca        Nb-A           169.540(30)     -1_656  .   -101_556  N
  B-Ti      Ca        O1               156.80(5)     -2_556  .      1_555  N
  B-Ti      Ca        O2               102.98(4)     -2_556  .      2_655  N
  B-Ti      Ca        O2              34.647(30)     -2_556  .     -2_556  N
  B-Ti      Ca        O3              80.665(34)     -2_556  .      1_555  N
  B-Ti      Ca        O3               135.36(4)     -2_556  .   -101_556  N
  B-Ti      Ca        O4              36.068(31)     -2_556  .      1_555  N
  B-Ti      Ca        O5                91.64(4)     -2_556  .     -1_656  N
  B-Ti      Ca        O6              81.336(33)     -2_556  .   -101_556  N
  B-Ti      Ca        Fe-B                   0.0     -2_556  .     -2_556  N
  B-Ti      Ca        Nb-A           169.095(28)     -2_556  .   -101_556  N
  O1        Ca        O2                75.10(4)      1_555  .      2_655  N
  O1        Ca        O2               123.68(5)      1_555  .     -2_556  N
  O1        Ca        O3                99.04(4)      1_555  .      1_555  N
  O1        Ca        O3                66.91(4)      1_555  .   -101_556  N
  O1        Ca        O4               161.98(5)      1_555  .      1_555  N
  O1        Ca        O5                66.68(5)      1_555  .     -1_656  N
  O1        Ca        O6               117.88(5)      1_555  .   -101_556  N
  O1        Ca        Fe-B             156.80(5)      1_555  .     -2_556  N
  O1        Ca        Nb-A            32.591(34)      1_555  .   -101_556  N
  O2        Ca        O2                83.11(4)      2_655  .     -2_556  N
  O2        Ca        O3               172.75(5)      2_655  .      1_555  N
  O2        Ca        O3                98.34(5)      2_655  .   -101_556  N
  O2        Ca        O4               120.06(4)      2_655  .      1_555  N
  O2        Ca        O5               101.86(5)      2_655  .     -1_656  N
  O2        Ca        O6                68.36(4)      2_655  .   -101_556  N
  O2        Ca        Fe-B             102.98(4)      2_655  .     -2_556  N
  O2        Ca        Nb-A            84.676(32)      2_655  .   -101_556  N
  O2        Ca        O3                96.95(4)     -2_556  .      1_555  N
  O2        Ca        O3               169.08(5)     -2_556  .   -101_556  N
  O2        Ca        O4                70.71(4)     -2_556  .      1_555  N
  O2        Ca        O5                68.18(4)     -2_556  .     -1_656  N
  O2        Ca        O6                99.98(4)     -2_556  .   -101_556  N
  O2        Ca        Fe-B            34.647(30)     -2_556  .     -2_556  N
  O2        Ca        Nb-A             156.00(4)     -2_556  .   -101_556  N
  O3        Ca        O3                82.97(4)      1_555  .   -101_556  N
  O3        Ca        O4                66.50(4)      1_555  .      1_555  N
  O3        Ca        O5                71.59(4)      1_555  .     -1_656  N
  O3        Ca        O6               118.64(4)      1_555  .   -101_556  N
  O3        Ca        Fe-B            80.665(34)      1_555  .     -2_556  N
  O3        Ca        Nb-A            92.613(31)      1_555  .   -101_556  N
  O3        Ca        O4                99.49(4)   -101_556  .      1_555  N
  O3        Ca        O5               121.70(4)   -101_556  .     -1_656  N
  O3        Ca        O6                70.81(4)   -101_556  .   -101_556  N
  O3        Ca        Fe-B             135.36(4)   -101_556  .     -2_556  N
  O3        Ca        Nb-A            34.364(28)   -101_556  .   -101_556  N
  O4        Ca        O5               115.40(5)      1_555  .     -1_656  N
  O4        Ca        O6                64.81(4)      1_555  .   -101_556  N
  O4        Ca        Fe-B            36.068(31)      1_555  .     -2_556  N
  O4        Ca        Nb-A             133.16(4)      1_555  .   -101_556  N
  O5        Ca        O6               166.03(4)     -1_656  .   -101_556  N
  O5        Ca        Fe-B              91.64(4)     -1_656  .     -2_556  N
  O5        Ca        Nb-A            94.383(31)     -1_656  .   -101_556  N
  O6        Ca        Fe-B            81.336(33)   -101_556  .     -2_556  N
  O6        Ca        Nb-A            94.572(34)   -101_556  .   -101_556  N
  Fe-B      Ca        Nb-A           169.095(28)     -2_556  .   -101_556  N
  O1        A-Ti      O1             176.608(27)     -2_556  .   -101_556  N
  O1        A-Ti      O3                95.67(5)     -2_556  .      1_555  N
  O1        A-Ti      O4                84.73(5)     -2_556  .      1_555  N
  O1        A-Ti      O5                87.00(5)     -2_556  .      2_656  N
  O1        A-Ti      O7                87.39(5)     -2_556  .      1_555  N
  O1        A-Ti      O3                87.31(5)   -101_556  .      1_555  N
  O1        A-Ti      O4                97.00(5)   -101_556  .      1_555  N
  O1        A-Ti      O5                89.99(5)   -101_556  .      2_656  N
  O1        A-Ti      O7                90.62(5)   -101_556  .      1_555  N
  O3        A-Ti      O4                88.10(5)      1_555  .      1_555  N
  O3        A-Ti      O5               177.15(6)      1_555  .      2_656  N
  O3        A-Ti      O7                97.65(5)      1_555  .      1_555  N
  O4        A-Ti      O5                93.17(5)      1_555  .      2_656  N
  O4        A-Ti      O7               170.68(6)      1_555  .      1_555  N
  O5        A-Ti      O7                81.43(5)      2_656  .      1_555  N
  Ca        B-Ti      Ca              64.979(27)      1_555  .     -1_656  N
  Ca        B-Ti      Ca             134.193(35)      1_555  .     -2_554  N
  Ca        B-Ti      B-Ti            124.82(18)      1_555  .      2_655  N
  Ca        B-Ti      O1              48.355(34)      1_555  .      1_555  N
  Ca        B-Ti      O2               146.16(5)      1_555  .      1_555  N
  Ca        B-Ti      O2                45.96(4)      1_555  .      2_655  N
  Ca        B-Ti      O4               109.89(5)      1_555  .     -1_656  N
  Ca        B-Ti      O4                93.09(5)      1_555  .     -2_555  N
  Ca        B-Ti      Fe-B            124.82(18)      1_555  .      2_655  N
  Ca        B-Ti      Ca               130.95(4)     -1_656  .     -2_554  N
  Ca        B-Ti      B-Ti             68.80(15)     -1_656  .      2_655  N
  Ca        B-Ti      O1               110.88(5)     -1_656  .      1_555  N
  Ca        B-Ti      O2               145.47(5)     -1_656  .      1_555  N
  Ca        B-Ti      O2                42.67(5)     -1_656  .      2_655  N
  Ca        B-Ti      O4              47.288(35)     -1_656  .     -1_656  N
  Ca        B-Ti      O4                90.70(5)     -1_656  .     -2_555  N
  Ca        B-Ti      Fe-B             68.80(15)     -1_656  .      2_655  N
  Ca        B-Ti      B-Ti             98.82(16)     -2_444  .      2_655  N
  Ca        B-Ti      O1                91.89(4)     -2_555  .      1_555  N
  Ca        B-Ti      O2                47.94(5)     -2_555  .      1_555  N
  Ca        B-Ti      O2               173.59(6)     -2_555  .      2_655  N
  Ca        B-Ti      O4                88.66(4)     -2_555  .     -1_656  N
  Ca        B-Ti      O4                51.06(4)     -2_555  .     -2_555  N
  Ca        B-Ti      Fe-B             98.82(16)     -2_555  .      2_655  N
  B-Ti      B-Ti      O1               165.65(9)      2_655  .      1_555  N
  B-Ti      B-Ti      O2               77.22(16)      2_655  .      1_555  N
  B-Ti      B-Ti      O2               79.56(16)      2_655  .      2_655  N
  B-Ti      B-Ti      O4                47.19(5)      2_655  .     -1_656  N
  B-Ti      B-Ti      O4               116.19(6)      2_655  .     -2_555  N
  B-Ti      B-Ti      Fe-B                   0.0      2_655  .      2_655  N
  O1        B-Ti      O2               103.56(6)      1_555  .      1_555  N
  O1        B-Ti      O2                90.79(6)      1_555  .      2_655  N
  O1        B-Ti      O4               143.34(6)      1_555  .     -1_656  N
  O1        B-Ti      O4                78.02(6)      1_555  .     -2_555  N
  O1        B-Ti      Fe-B             165.65(9)      1_555  .      2_655  N
  O2        B-Ti      O2               136.72(8)      1_555  .      2_655  N
  O2        B-Ti      O4               103.81(6)      1_555  .     -1_656  N
  O2        B-Ti      O4                99.00(7)      1_555  .     -2_555  N
  O2        B-Ti      Fe-B             77.22(16)      1_555  .      2_655  N
  O2        B-Ti      O4                85.72(6)      2_655  .     -1_656  N
  O2        B-Ti      O4               124.05(7)      2_655  .     -2_555  N
  O2        B-Ti      Fe-B             79.56(16)      2_655  .      2_655  N
  O4        B-Ti      O4                74.01(7)     -1_656  .     -2_555  N
  O4        B-Ti      Fe-B              47.19(5)     -1_656  .      2_655  N
  O4        B-Ti      Fe-B             116.19(6)     -2_555  .      2_655  N
  O4        C-Ti      O4                81.30(8)   -101_556  .   -102_455  N
  O4        C-Ti      O6                88.04(5)   -101_556  .      1_555  N
  O4        C-Ti      O6                93.85(5)   -101_556  .      2_555  N
  O4        C-Ti      O7               173.48(6)   -101_556  .     -1_556  N
  O4        C-Ti      O7                92.58(4)   -101_556  .     -2_555  N
  O4        C-Ti      O6                93.85(5)   -102_455  .      1_555  N
  O4        C-Ti      O6                88.04(5)   -102_455  .      2_555  N
  O4        C-Ti      O7                92.58(4)   -102_455  .     -1_556  N
  O4        C-Ti      O7               173.48(6)   -102_455  .     -2_555  N
  O6        C-Ti      O6              177.52(10)      1_555  .      2_555  N
  O6        C-Ti      O7                94.66(5)      1_555  .     -1_556  N
  O6        C-Ti      O7                83.63(5)      1_555  .     -2_555  N
  O6        C-Ti      O7                83.63(5)      2_555  .     -1_556  N
  O6        C-Ti      O7                94.66(5)      2_555  .     -2_555  N
  O7        C-Ti      O7                93.62(8)     -1_556  .     -2_555  N
  Ca        O1        A-Ti             104.24(6)      1_555  .     -2_445  N
  Ca        O1        A-Ti             103.75(6)      1_555  .   -101_446  N
  Ca        O1        B-Ti              87.58(5)      1_555  .      1_555  N
  Ca        O1        Fe-A             104.24(6)      1_555  .     -2_555  N
  Ca        O1        Fe-A             103.75(6)      1_555  .   -101_556  N
  Ca        O1        Nb-A             104.24(6)      1_555  .     -2_555  N
  Ca        O1        Nb-A             103.75(6)      1_555  .   -101_556  N
  A-Ti      O1        A-Ti             139.10(6)     -2_445  .   -101_446  N
  A-Ti      O1        B-Ti              91.50(6)     -2_444  .      1_555  N
  A-Ti      O1        Fe-A                   0.0     -2_555  .     -2_555  N
  A-Ti      O1        Fe-A             139.10(6)     -2_555  .   -101_556  N
  A-Ti      O1        Nb-A                   0.0     -2_555  .     -2_555  N
  A-Ti      O1        Nb-A             139.10(6)     -2_555  .   -101_556  N
  A-Ti      O1        B-Ti             118.90(7)   -101_445  .      1_555  N
  A-Ti      O1        Fe-A             139.10(6)   -101_556  .     -2_555  N
  A-Ti      O1        Fe-A                   0.0   -101_556  .   -101_556  N
  A-Ti      O1        Nb-A             139.10(6)   -101_556  .     -2_555  N
  A-Ti      O1        Nb-A                   0.0   -101_556  .   -101_556  N
  B-Ti      O1        Fe-A              91.50(6)      1_555  .     -2_555  N
  B-Ti      O1        Fe-A             118.90(7)      1_555  .   -101_556  N
  B-Ti      O1        Nb-A              91.50(6)      1_555  .     -2_555  N
  B-Ti      O1        Nb-A             118.90(7)      1_555  .   -101_556  N
  Fe-A      O1        Fe-A             139.10(6)     -2_555  .   -101_556  N
  Fe-A      O1        Nb-A                   0.0     -2_555  .     -2_555  N
  Fe-A      O1        Nb-A             139.10(6)     -2_555  .   -101_556  N
  Fe-A      O1        Nb-A             139.10(6)   -101_556  .     -2_555  N
  Fe-A      O1        Nb-A                   0.0   -101_556  .   -101_556  N
  Nb-A      O1        Nb-A             139.10(6)     -2_555  .   -101_556  N
  Ca        O2        Ca                96.89(4)      2_655  .     -2_554  N
  Ca        O2        B-Ti             123.26(6)      2_655  .      1_555  N
  Ca        O2        B-Ti             100.41(5)      2_655  .      2_655  N
  Ca        O2        Zr               106.69(5)      2_655  .   -101_556  N
  Ca        O2        Fe-B             123.26(6)      2_655  .      1_555  N
  Ca        O2        Fe-B             100.41(5)      2_655  .      2_655  N
  Ca        O2        B-Ti              97.42(6)     -2_444  .      1_555  N
  Ca        O2        B-Ti             106.35(7)     -2_444  .      2_655  N
  Ca        O2        Zr               106.04(5)     -2_555  .   -101_556  N
  Ca        O2        Fe-B              97.42(6)     -2_555  .      1_555  N
  Ca        O2        Fe-B             106.35(7)     -2_555  .      2_655  N
  B-Ti      O2        B-Ti              23.22(5)      1_555  .      2_655  N
  B-Ti      O2        Zr               121.12(6)      1_555  .   -101_556  N
  B-Ti      O2        Fe-B                   0.0      1_555  .      1_555  N
  B-Ti      O2        Fe-B              23.22(5)      1_555  .      2_655  N
  B-Ti      O2        Zr               134.33(7)      2_655  .   -101_556  N
  B-Ti      O2        Fe-B              23.22(5)      2_655  .      1_555  N
  B-Ti      O2        Fe-B                   0.0      2_655  .      2_655  N
  Zr        O2        Fe-B             121.12(6)   -101_556  .      1_555  N
  Zr        O2        Fe-B             134.33(7)   -101_556  .      2_655  N
  Fe-B      O2        Fe-B              23.22(5)      1_555  .      2_655  N
  Ca        O3        Ca                97.03(4)      1_555  .   -101_555  N
  Ca        O3        A-Ti             103.22(5)      1_555  .      1_555  N
  Ca        O3        Zr               106.88(5)      1_555  .     -2_555  N
  Ca        O3        Fe-A             103.22(5)      1_555  .      1_555  N
  Ca        O3        Nb-A             103.22(5)      1_555  .      1_555  N
  Ca        O3        A-Ti             101.93(5)   -101_446  .      1_555  N
  Ca        O3        Zr               110.02(5)   -101_556  .     -2_555  N
  Ca        O3        Fe-A             101.93(5)   -101_556  .      1_555  N
  Ca        O3        Nb-A             101.93(5)   -101_556  .      1_555  N
  A-Ti      O3        Zr               132.27(6)      1_555  .     -2_555  N
  A-Ti      O3        Fe-A                   0.0      1_555  .      1_555  N
  A-Ti      O3        Nb-A                   0.0      1_555  .      1_555  N
  Zr        O3        Fe-A             132.27(6)     -2_555  .      1_555  N
  Zr        O3        Nb-A             132.27(6)     -2_555  .      1_555  N
  Fe-A      O3        Nb-A                   0.0      1_555  .      1_555  N
  Ca        O4        A-Ti             102.18(5)      1_555  .      1_555  N
  Ca        O4        B-Ti              89.84(5)      1_555  .     -1_656  N
  Ca        O4        B-Ti              92.87(6)      1_555  .     -2_445  N
  Ca        O4        C-Ti             103.08(5)      1_555  .   -101_556  N
  Ca        O4        Fe-A             102.18(5)      1_555  .      1_555  N
  Ca        O4        Fe-B              92.87(6)      1_555  .     -2_556  N
  Ca        O4        Nb-A             102.18(5)      1_555  .      1_555  N
  Ca        O4        Nb-C             103.08(5)      1_555  .   -101_556  N
  A-Ti      O4        B-Ti             122.32(6)      1_555  .     -1_656  N
  A-Ti      O4        B-Ti             105.73(6)      1_555  .     -2_445  N
  A-Ti      O4        C-Ti             134.74(7)      1_555  .   -101_556  N
  A-Ti      O4        Fe-A                   0.0      1_555  .      1_555  N
  A-Ti      O4        Fe-B             105.73(6)      1_555  .     -2_556  N
  A-Ti      O4        Nb-A                   0.0      1_555  .      1_555  N
  A-Ti      O4        Nb-C             134.74(7)      1_555  .   -101_556  N
  B-Ti      O4        B-Ti              16.62(4)     -1_656  .     -2_445  N
  B-Ti      O4        C-Ti              94.67(5)     -1_656  .   -101_556  N
  B-Ti      O4        Fe-A             122.32(6)     -1_656  .      1_555  N
  B-Ti      O4        Fe-B              16.62(4)     -1_656  .     -2_556  N
  B-Ti      O4        Nb-A             122.32(6)     -1_656  .      1_555  N
  B-Ti      O4        Nb-C              94.67(5)     -1_656  .   -101_556  N
  B-Ti      O4        C-Ti             109.82(6)     -2_556  .   -101_556  N
  B-Ti      O4        Fe-A             105.73(6)     -2_556  .      1_555  N
  B-Ti      O4        Fe-B                   0.0     -2_556  .     -2_556  N
  B-Ti      O4        Nb-A             105.73(6)     -2_556  .      1_555  N
  B-Ti      O4        Nb-C             109.82(6)     -2_556  .   -101_556  N
  C-Ti      O4        Fe-A             134.74(7)   -101_556  .      1_555  N
  C-Ti      O4        Fe-B             109.82(6)   -101_556  .     -2_556  N
  C-Ti      O4        Nb-A             134.74(7)   -101_556  .      1_555  N
  C-Ti      O4        Nb-C                   0.0   -101_556  .   -101_556  N
  Fe-A      O4        Fe-B             105.73(6)      1_555  .     -2_556  N
  Fe-A      O4        Nb-A                   0.0      1_555  .      1_555  N
  Fe-A      O4        Nb-C             134.74(7)      1_555  .   -101_556  N
  Fe-B      O4        Nb-A             105.73(6)     -2_556  .      1_555  N
  Fe-B      O4        Nb-C             109.82(6)     -2_556  .   -101_556  N
  Nb-A      O4        Nb-C             134.74(7)      1_555  .   -101_556  N
  Ca        O5        A-Ti             101.78(5)     -1_656  .      2_656  N
  Ca        O5        Zr                96.58(4)     -1_656  .      2_656  N
  Ca        O5        Zr               103.48(5)     -1_656  .   -102_555  N
  Ca        O5        Fe-A             101.78(5)     -1_656  .      2_656  N
  Ca        O5        Nb-A             101.78(5)     -1_656  .      2_656  N
  A-Ti      O5        Zr                99.76(5)      2_656  .      2_656  N
  A-Ti      O5        Zr               137.39(6)      2_656  .   -102_555  N
  A-Ti      O5        Fe-A                   0.0      2_656  .      2_656  N
  A-Ti      O5        Nb-A                   0.0      2_656  .      2_656  N
  Zr        O5        Zr               110.70(5)      2_656  .   -102_555  N
  Zr        O5        Fe-A              99.76(5)      2_656  .      2_656  N
  Zr        O5        Nb-A              99.76(5)      2_656  .      2_656  N
  Zr        O5        Fe-A             137.39(6)   -102_555  .      2_656  N
  Zr        O5        Nb-A             137.39(6)   -102_555  .      2_656  N
  Fe-A      O5        Nb-A                   0.0      2_656  .      2_656  N
  Ca        O6        C-Ti             104.07(5)   -101_556  .      1_555  N
  Ca        O6        Zr               102.61(5)   -101_556  .      2_556  N
  Ca        O6        Zr                96.95(4)   -101_556  .     -2_555  N
  Ca        O6        Nb-C             104.07(5)   -101_556  .      1_555  N
  C-Ti      O6        Zr               137.57(6)      1_555  .      2_556  N
  C-Ti      O6        Zr                98.51(5)      1_555  .     -2_555  N
  C-Ti      O6        Nb-C                   0.0      1_555  .      1_555  N
  Zr        O6        Zr               110.30(5)      2_556  .     -2_555  N
  Zr        O6        Nb-C             137.57(6)      2_556  .      1_555  N
  Zr        O6        Nb-C              98.51(5)     -2_555  .      1_555  N
  A-Ti      O7        C-Ti             139.04(6)      1_555  .     -1_556  N
  A-Ti      O7        Zr               108.04(5)      1_555  .      1_555  N
  A-Ti      O7        Fe-A                   0.0      1_555  .      1_555  N
  A-Ti      O7        Nb-A                   0.0      1_555  .      1_555  N
  A-Ti      O7        Nb-C             139.04(6)      1_555  .     -1_556  N
  C-Ti      O7        Zr               108.39(6)     -1_556  .      1_555  N
  C-Ti      O7        Fe-A             139.04(6)     -1_556  .      1_555  N
  C-Ti      O7        Nb-A             139.04(6)     -1_556  .      1_555  N
  C-Ti      O7        Nb-C                   0.0     -1_556  .     -1_556  N
  Zr        O7        Fe-A             108.04(5)      1_555  .      1_555  N
  Zr        O7        Nb-A             108.04(5)      1_555  .      1_555  N
  Zr        O7        Nb-C             108.39(6)      1_555  .     -1_556  N
  Fe-A      O7        Nb-A                   0.0      1_555  .      1_555  N
  Fe-A      O7        Nb-C             139.04(6)      1_555  .     -1_556  N
  Nb-A      O7        Nb-C             139.04(6)      1_555  .     -1_556  N
  O2        Zr        O3               169.69(4)   -101_556  .     -2_556  N
  O2        Zr        O5               102.50(4)   -101_556  .      2_656  N
  O2        Zr        O5                82.02(4)   -101_556  .   -102_456  N
  O2        Zr        O6                81.79(5)   -101_556  .      2_556  N
  O2        Zr        O6               103.84(4)   -101_556  .     -2_556  N
  O2        Zr        O7                84.95(4)   -101_556  .      1_555  N
  O3        Zr        O5                82.12(5)     -2_556  .      2_656  N
  O3        Zr        O5                91.18(4)     -2_556  .   -102_456  N
  O3        Zr        O6                90.61(5)     -2_556  .      2_556  N
  O3        Zr        O6                79.78(4)     -2_556  .     -2_556  N
  O3        Zr        O7               105.34(4)     -2_556  .      1_555  N
  O5        Zr        O5                69.30(5)      2_656  .   -102_456  N
  O5        Zr        O6               158.51(4)      2_656  .      2_556  N
  O5        Zr        O6               128.03(4)      2_656  .     -2_556  N
  O5        Zr        O7                69.97(4)      2_656  .      1_555  N
  O5        Zr        O6                90.77(4)   -102_456  .      2_556  N
  O5        Zr        O6               158.17(4)   -102_456  .     -2_556  N
  O5        Zr        O7               133.08(5)   -102_456  .      1_555  N
  O6        Zr        O6                69.70(5)      2_556  .     -2_556  N
  O6        Zr        O7               131.52(5)      2_556  .      1_555  N
  O6        Zr        O7                68.73(4)     -2_556  .      1_555  N
  O1        Fe-A      O1             176.608(27)     -2_556  .   -101_556  N
  O1        Fe-A      O3                95.67(5)     -2_556  .      1_555  N
  O1        Fe-A      O4                84.73(5)     -2_556  .      1_555  N
  O1        Fe-A      O5                87.00(5)     -2_556  .      2_656  N
  O1        Fe-A      O7                87.39(5)     -2_556  .      1_555  N
  O1        Fe-A      O3                87.31(5)   -101_556  .      1_555  N
  O1        Fe-A      O4                97.00(5)   -101_556  .      1_555  N
  O1        Fe-A      O5                89.99(5)   -101_556  .      2_656  N
  O1        Fe-A      O7                90.62(5)   -101_556  .      1_555  N
  O3        Fe-A      O4                88.10(5)      1_555  .      1_555  N
  O3        Fe-A      O5               177.15(6)      1_555  .      2_656  N
  O3        Fe-A      O7                97.65(5)      1_555  .      1_555  N
  O4        Fe-A      O5                93.17(5)      1_555  .      2_656  N
  O4        Fe-A      O7               170.68(6)      1_555  .      1_555  N
  O5        Fe-A      O7                81.43(5)      2_656  .      1_555  N
  Ca        Fe-B      B-Ti             98.82(16)     -2_444  .      2_655  N
  Ca        Fe-B      O2                47.94(5)     -2_555  .      1_555  N
  Ca        Fe-B      O2               173.59(6)     -2_555  .      2_655  N
  Ca        Fe-B      O4                51.06(4)     -2_555  .     -2_555  N
  Ca        Fe-B      Fe-B             98.82(16)     -2_555  .      2_655  N
  B-Ti      Fe-B      O2               77.22(16)      2_655  .      1_555  N
  B-Ti      Fe-B      O2               79.56(16)      2_655  .      2_655  N
  B-Ti      Fe-B      O4               116.19(6)      2_655  .     -2_555  N
  B-Ti      Fe-B      Fe-B                   0.0      2_655  .      2_655  N
  O2        Fe-B      O2               136.72(8)      1_555  .      2_655  N
  O2        Fe-B      O4                99.00(7)      1_555  .     -2_555  N
  O2        Fe-B      Fe-B             77.22(16)      1_555  .      2_655  N
  O2        Fe-B      O4               124.05(7)      2_655  .     -2_555  N
  O2        Fe-B      Fe-B             79.56(16)      2_655  .      2_655  N
  O4        Fe-B      Fe-B             116.19(6)     -2_555  .      2_655  N
  Ca        Nb-A      O1               139.21(4)   -101_556  .     -2_556  N
  Ca        Nb-A      O1                43.66(4)   -101_556  .   -101_556  N
  Ca        Nb-A      O3              43.708(34)   -101_556  .      1_555  N
  Ca        Nb-A      O4                95.29(4)   -101_556  .      1_555  N
  Ca        Nb-A      O5               133.55(4)   -101_556  .      2_656  N
  Ca        Nb-A      O7                93.93(4)   -101_556  .      1_555  N
  O1        Nb-A      O1             176.608(27)     -2_556  .   -101_556  N
  O1        Nb-A      O3                95.67(5)     -2_556  .      1_555  N
  O1        Nb-A      O4                84.73(5)     -2_556  .      1_555  N
  O1        Nb-A      O5                87.00(5)     -2_556  .      2_656  N
  O1        Nb-A      O7                87.39(5)     -2_556  .      1_555  N
  O1        Nb-A      O3                87.31(5)   -101_556  .      1_555  N
  O1        Nb-A      O4                97.00(5)   -101_556  .      1_555  N
  O1        Nb-A      O5                89.99(5)   -101_556  .      2_656  N
  O1        Nb-A      O7                90.62(5)   -101_556  .      1_555  N
  O3        Nb-A      O4                88.10(5)      1_555  .      1_555  N
  O3        Nb-A      O5               177.15(6)      1_555  .      2_656  N
  O3        Nb-A      O7                97.65(5)      1_555  .      1_555  N
  O4        Nb-A      O5                93.17(5)      1_555  .      2_656  N
  O4        Nb-A      O7               170.68(6)      1_555  .      1_555  N
  O5        Nb-A      O7                81.43(5)      2_656  .      1_555  N
  O4        Nb-C      O4                81.30(8)   -101_556  .   -102_455  N
  O4        Nb-C      O6                88.04(5)   -101_556  .      1_555  N
  O4        Nb-C      O6                93.85(5)   -101_556  .      2_555  N
  O4        Nb-C      O7               173.48(6)   -101_556  .     -1_556  N
  O4        Nb-C      O7                92.58(4)   -101_556  .     -2_555  N
  O4        Nb-C      O6                93.85(5)   -102_455  .      1_555  N
  O4        Nb-C      O6                88.04(5)   -102_455  .      2_555  N
  O4        Nb-C      O7                92.58(4)   -102_455  .     -1_556  N
  O4        Nb-C      O7               173.48(6)   -102_455  .     -2_555  N
  O6        Nb-C      O6              177.52(10)      1_555  .      2_555  N
  O6        Nb-C      O7                94.66(5)      1_555  .     -1_556  N
  O6        Nb-C      O7                83.63(5)      1_555  .     -2_555  N
  O6        Nb-C      O7                83.63(5)      2_555  .     -1_556  N
  O6        Nb-C      O7                94.66(5)      2_555  .     -2_555  N
  O7        Nb-C      O7                93.62(8)     -1_556  .     -2_555  N
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#

