data_N37_publ

_pd_block_id
  2011-08-18T15:24|N37|M|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2011-08-18T15:24
_audit_author_name                     M
_audit_update_record
; 2011-08-18T15:24  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_N37_overall

_refine_ls_shift/su_max                0.06
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           76
_refine_ls_goodness_of_fit_all         1.36
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2011-08-18T15:24|N37_phase1|M||
      2011-08-18T15:24|N37_phase2|M||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      ?

# Information for phase 1
data_N37_phase_1

_pd_block_id
  2011-08-18T15:24|N37_phase1|M||

#==============================================================================
# 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                         AlNbO4
_cell_length_a                         12.18661(17)
_cell_length_b                         3.77475(5)
_cell_length_c                         6.50328(10)
_cell_angle_alpha                      90.0
_cell_angle_beta                       107.7228(11)
_cell_angle_gamma                      90.0
_cell_volume                           284.962(8)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "C 1 2/m 1"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x,+y,-z 
      -1 -x,-y,-z 
      -2 +x,-y,+z 
     101 +x+1/2,+y+1/2,+z 
     102 -x+1/2,+y+1/2,-z 
    -101 -x+1/2,-y+1/2,-z 
    -102 +x+1/2,-y+1/2,+z 

# 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
Al
Al1     0.19843(26)  0.0          0.3118(4)    0.76       Uiso   0.0220(10)    4
Nb
Nb1     0.19843(26)  0.0          0.3118(4)    0.2        Uiso   0.0220(10)    4
Nb
Nb2     0.10369(14)  0.0          0.73288(24)  0.8        Uiso   0.0020(4)     4
O-
O1      0.1365(7)    0.0          0.0112(14)   1.0        Uiso   0.0168(25)    4
O-
O2      0.0557(7)    0.0          0.3665(12)   1.0        Uiso   0.0043(25)    4
O-
O3      0.3608(7)    0.0          0.2923(12)   1.0        Uiso   0.0115(26)    4
O-
O4      0.2648(7)    0.0          0.6484(12)   1.0        Uiso   0.0088(23)    4
Cr
Cr1     0.19843(26)  0.0          0.3118(4)    0.04       Uiso   0.0220(10)    4
Cr
Cr2     0.10369(14)  0.0          0.73288(24)  0.2        Uiso   0.0020(4)     4

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Al  3.04       
                   Nb  4.0        
                   O- 16.0        
                   Cr  0.96       
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Al0.19 Cr0.06 Nb0.25 O"
_chemical_formula_weight               47.47
_cell_formula_units_Z                  16

# 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
  Al1       Al1               3.043(4)  .    102_546  N
  Al1       Al1               3.043(4)  .    102_556  N
  Al1       Nb1               3.043(4)  .    102_546  N
  Al1       Nb1               3.043(4)  .    102_556  N
  Al1       Nb2             3.2796(30)  .      1_555  N
  Al1       Nb2             3.1447(27)  .    102_546  N
  Al1       Nb2             3.1447(27)  .    102_556  N
  Al1       O1                1.869(9)  .      1_555  N
  Al1       O2                1.879(9)  .      1_555  N
  Al1       O3                2.021(8)  .      1_555  N
  Al1       O3                3.442(7)  .    102_546  N
  Al1       O3                3.442(7)  .    102_556  N
  Al1       O4                2.090(8)  .      1_555  N
  Al1       O4              1.9389(21)  .    102_546  N
  Al1       O4              1.9389(21)  .    102_556  N
  Al1       Cr1               3.043(4)  .    102_546  N
  Al1       Cr1               3.043(4)  .    102_556  N
  Al1       Cr2             3.2796(30)  .      1_555  N
  Al1       Cr2             3.1447(27)  .    102_546  N
  Al1       Cr2             3.1447(27)  .    102_556  N
  Nb1       Al1               3.043(4)  .    102_546  N
  Nb1       Al1               3.043(4)  .    102_556  N
  Nb1       Nb1               3.043(4)  .    102_546  N
  Nb1       Nb1               3.043(4)  .    102_556  N
  Nb1       Nb2             3.2796(30)  .      1_555  N
  Nb1       Nb2             3.1447(27)  .    102_546  N
  Nb1       Nb2             3.1447(27)  .    102_556  N
  Nb1       O1                1.869(9)  .      1_555  N
  Nb1       O2                1.879(9)  .      1_555  N
  Nb1       O3                2.021(8)  .      1_555  N
  Nb1       O3                3.442(7)  .    102_546  N
  Nb1       O3                3.442(7)  .    102_556  N
  Nb1       O4                2.090(8)  .      1_555  N
  Nb1       O4              1.9389(21)  .    102_546  N
  Nb1       O4              1.9389(21)  .    102_556  N
  Nb1       Cr1               3.043(4)  .    102_546  N
  Nb1       Cr1               3.043(4)  .    102_556  N
  Nb1       Cr2             3.2796(30)  .      1_555  N
  Nb1       Cr2             3.1447(27)  .    102_546  N
  Nb1       Cr2             3.1447(27)  .    102_556  N
  Nb2       Al1             3.2796(30)  .      1_555  N
  Nb2       Al1             3.1447(27)  .    102_546  N
  Nb2       Al1             3.1447(27)  .    102_556  N
  Nb2       Nb1             3.2796(30)  .      1_555  N
  Nb2       Nb1             3.1447(27)  .    102_546  N
  Nb2       Nb1             3.1447(27)  .    102_556  N
  Nb2       Nb2             3.3017(32)  .      2_556  N
  Nb2       O1                1.731(9)  .      1_556  N
  Nb2       O2                2.274(7)  .      1_555  N
  Nb2       O2                1.851(8)  .      2_556  N
  Nb2       O3              1.9543(21)  .    102_546  N
  Nb2       O3              1.9543(21)  .    102_556  N
  Nb2       O4                2.194(8)  .      1_555  N
  Nb2       Cr1             3.2796(30)  .      1_555  N
  Nb2       Cr1             3.1447(27)  .    102_546  N
  Nb2       Cr1             3.1447(27)  .    102_556  N
  Nb2       Cr2             3.3017(32)  .      2_556  N
  O1        Al1               1.869(9)  .      1_555  N
  O1        Nb1               1.869(9)  .      1_555  N
  O1        Nb2               1.731(9)  .      1_554  N
  O1        O1               3.286(16)  .      2_555  N
  O1        O1               3.388(13)  .    102_545  N
  O1        O1               3.388(13)  .    102_555  N
  O1        O2               2.774(11)  .      1_555  N
  O1        O2               2.832(10)  .      2_555  N
  O1        O3               2.788(10)  .      1_555  N
  O1        O3                2.738(9)  .    102_545  N
  O1        O3                2.738(9)  .    102_555  N
  O1        O4               3.203(10)  .      1_554  N
  O1        O4                2.879(9)  .    102_546  N
  O1        O4                2.879(9)  .    102_556  N
  O1        Cr1               1.869(9)  .      1_555  N
  O1        Cr2               1.731(9)  .      1_554  N
  O2        Al1               1.879(9)  .      1_555  N
  O2        Nb1               1.879(9)  .      1_555  N
  O2        Nb2               2.274(7)  .      1_555  N
  O2        Nb2               1.851(8)  .      2_556  N
  O2        O1               2.774(11)  .      1_555  N
  O2        O1               2.832(10)  .      2_555  N
  O2        O2               2.508(16)  .      2_556  N
  O2        O3                2.956(8)  .    101_445  N
  O2        O3                2.956(8)  .    101_455  N
  O2        O3                2.854(7)  .    102_546  N
  O2        O3                2.854(7)  .    102_556  N
  O2        O4               2.648(11)  .      1_555  N
  O2        O4                2.913(9)  .    102_546  N
  O2        O4                2.913(9)  .    102_556  N
  O2        Cr1               1.879(9)  .      1_555  N
  O2        Cr2               2.274(7)  .      1_555  N
  O2        Cr2               1.851(8)  .      2_556  N
  O3        Al1               2.021(8)  .      1_555  N
  O3        Al1               3.442(7)  .    102_546  N
  O3        Al1               3.442(7)  .    102_556  N
  O3        Nb1               2.021(8)  .      1_555  N
  O3        Nb1               3.442(7)  .    102_546  N
  O3        Nb1               3.442(7)  .    102_556  N
  O3        Nb2             1.9543(21)  .    102_546  N
  O3        Nb2             1.9543(21)  .    102_556  N
  O3        O1               2.788(10)  .      1_555  N
  O3        O1                2.738(9)  .    102_545  N
  O3        O1                2.738(9)  .    102_555  N
  O3        O2                2.956(8)  .    101_545  N
  O3        O2                2.956(8)  .    101_555  N
  O3        O2                2.854(7)  .    102_546  N
  O3        O2                2.854(7)  .    102_556  N
  O3        O4               2.895(10)  .      1_555  N
  O3        O4                2.533(7)  .    102_546  N
  O3        O4                2.533(7)  .    102_556  N
  O3        Cr1               2.021(8)  .      1_555  N
  O3        Cr1               3.442(7)  .    102_546  N
  O3        Cr1               3.442(7)  .    102_556  N
  O3        Cr2             1.9543(21)  .    102_546  N
  O3        Cr2             1.9543(21)  .    102_556  N
  O4        Al1               2.090(8)  .      1_555  N
  O4        Al1             1.9389(21)  .    102_546  N
  O4        Al1             1.9389(21)  .    102_556  N
  O4        Nb1               2.090(8)  .      1_555  N
  O4        Nb1             1.9389(21)  .    102_546  N
  O4        Nb1             1.9389(21)  .    102_556  N
  O4        Nb2               2.194(8)  .      1_555  N
  O4        O1               3.203(10)  .      1_556  N
  O4        O1                2.879(9)  .    102_546  N
  O4        O1                2.879(9)  .    102_556  N
  O4        O2               2.648(11)  .      1_555  N
  O4        O2                2.913(9)  .    102_546  N
  O4        O2                2.913(9)  .    102_556  N
  O4        O3               2.895(10)  .      1_555  N
  O4        O3                2.533(7)  .    102_546  N
  O4        O3                2.533(7)  .    102_556  N
  O4        O4               2.645(10)  .    102_546  N
  O4        O4               2.645(10)  .    102_556  N
  O4        Cr1               2.090(8)  .      1_555  N
  O4        Cr1             1.9389(21)  .    102_546  N
  O4        Cr1             1.9389(21)  .    102_556  N
  O4        Cr2               2.194(8)  .      1_555  N
  Cr1       Al1               3.043(4)  .    102_546  N
  Cr1       Al1               3.043(4)  .    102_556  N
  Cr1       Nb1               3.043(4)  .    102_546  N
  Cr1       Nb1               3.043(4)  .    102_556  N
  Cr1       Nb2             3.2796(30)  .      1_555  N
  Cr1       Nb2             3.1447(27)  .    102_546  N
  Cr1       Nb2             3.1447(27)  .    102_556  N
  Cr1       O1                1.869(9)  .      1_555  N
  Cr1       O2                1.879(9)  .      1_555  N
  Cr1       O3                2.021(8)  .      1_555  N
  Cr1       O3                3.442(7)  .    102_546  N
  Cr1       O3                3.442(7)  .    102_556  N
  Cr1       O4                2.090(8)  .      1_555  N
  Cr1       O4              1.9389(21)  .    102_546  N
  Cr1       O4              1.9389(21)  .    102_556  N
  Cr1       Cr1               3.043(4)  .    102_546  N
  Cr1       Cr1               3.043(4)  .    102_556  N
  Cr1       Cr2             3.2796(30)  .      1_555  N
  Cr1       Cr2             3.1447(27)  .    102_546  N
  Cr1       Cr2             3.1447(27)  .    102_556  N
  Cr2       Al1             3.2796(30)  .      1_555  N
  Cr2       Al1             3.1447(27)  .    102_546  N
  Cr2       Al1             3.1447(27)  .    102_556  N
  Cr2       Nb1             3.2796(30)  .      1_555  N
  Cr2       Nb1             3.1447(27)  .    102_546  N
  Cr2       Nb1             3.1447(27)  .    102_556  N
  Cr2       Nb2             3.3017(32)  .      2_556  N
  Cr2       O1                1.731(9)  .      1_556  N
  Cr2       O2                2.274(7)  .      1_555  N
  Cr2       O2                1.851(8)  .      2_556  N
  Cr2       O3              1.9543(21)  .    102_546  N
  Cr2       O3              1.9543(21)  .    102_556  N
  Cr2       O4                2.194(8)  .      1_555  N
  Cr2       Cr1             3.2796(30)  .      1_555  N
  Cr2       Cr1             3.1447(27)  .    102_546  N
  Cr2       Cr1             3.1447(27)  .    102_556  N
  Cr2       Cr2             3.3017(32)  .      2_556  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
  O1        Al1       O2               95.50(33)      1_555  .      1_555  N
  O1        Al1       O3                 91.5(4)      1_555  .      1_555  N
  O1        Al1       O4                179.0(4)      1_555  .      1_555  N
  O1        Al1       O4               98.22(23)      1_555  .    102_546  N
  O1        Al1       O4               98.22(23)      1_555  .    102_556  N
  O2        Al1       O3              173.04(34)      1_555  .      1_555  N
  O2        Al1       O4               83.51(34)      1_555  .      1_555  N
  O2        Al1       O4               99.47(26)      1_555  .    102_546  N
  O2        Al1       O4               99.47(26)      1_555  .    102_556  N
  O3        Al1       O4               89.53(31)      1_555  .      1_555  N
  O3        Al1       O4               79.48(27)      1_555  .    102_546  N
  O3        Al1       O4               79.48(27)      1_555  .    102_556  N
  O4        Al1       O4               81.96(23)      1_555  .    102_546  N
  O4        Al1       O4               81.96(23)      1_555  .    102_556  N
  O4        Al1       O4                153.5(5)    102_546  .    102_556  N
  O1        Nb1       O2               95.50(33)      1_555  .      1_555  N
  O1        Nb1       O3                 91.5(4)      1_555  .      1_555  N
  O1        Nb1       O4                179.0(4)      1_555  .      1_555  N
  O1        Nb1       O4               98.22(23)      1_555  .    102_546  N
  O1        Nb1       O4               98.22(23)      1_555  .    102_556  N
  O2        Nb1       O3              173.04(34)      1_555  .      1_555  N
  O2        Nb1       O4               83.51(34)      1_555  .      1_555  N
  O2        Nb1       O4               99.47(26)      1_555  .    102_546  N
  O2        Nb1       O4               99.47(26)      1_555  .    102_556  N
  O3        Nb1       O4               89.53(31)      1_555  .      1_555  N
  O3        Nb1       O4               79.48(27)      1_555  .    102_546  N
  O3        Nb1       O4               79.48(27)      1_555  .    102_556  N
  O4        Nb1       O4               81.96(23)      1_555  .    102_546  N
  O4        Nb1       O4               81.96(23)      1_555  .    102_556  N
  O4        Nb1       O4                153.5(5)    102_546  .    102_556  N
  O1        Nb2       O2                178.5(4)      1_556  .      1_555  N
  O1        Nb2       O2              104.43(33)      1_556  .      2_556  N
  O1        Nb2       O3               95.79(25)      1_556  .    102_546  N
  O1        Nb2       O3               95.79(25)      1_556  .    102_556  N
  O1        Nb2       O4              108.81(32)      1_556  .      1_555  N
  O2        Nb2       O2                 74.1(4)      1_555  .      2_556  N
  O2        Nb2       O3               84.56(23)      1_555  .    102_546  N
  O2        Nb2       O3               84.56(23)      1_555  .    102_556  N
  O2        Nb2       O4               72.66(30)      1_555  .      1_555  N
  O2        Nb2       O3              101.91(23)      2_556  .    102_546  N
  O2        Nb2       O3              101.91(23)      2_556  .    102_556  N
  O2        Nb2       O4              146.76(29)      2_556  .      1_555  N
  O3        Nb2       O3                149.9(5)    102_546  .    102_556  N
  O3        Nb2       O4               75.00(23)    102_546  .      1_555  N
  O3        Nb2       O4               75.00(23)    102_556  .      1_555  N
  Al1       O1        Nb1                    0.0      1_555  .      1_555  N
  Al1       O1        Nb2               170.1(5)      1_555  .      1_554  N
  Al1       O1        Cr1                    0.0      1_555  .      1_555  N
  Al1       O1        Cr2               170.1(5)      1_555  .      1_554  N
  Nb1       O1        Nb2               170.1(5)      1_555  .      1_554  N
  Nb1       O1        Cr1                    0.0      1_555  .      1_555  N
  Nb1       O1        Cr2               170.1(5)      1_555  .      1_554  N
  Nb2       O1        Cr1               170.1(5)      1_554  .      1_555  N
  Nb2       O1        Cr2                    0.0      1_554  .      1_554  N
  Cr1       O1        Cr2               170.1(5)      1_555  .      1_554  N
  Al1       O2        Nb1                    0.0      1_555  .      1_555  N
  Al1       O2        Nb2               103.9(4)      1_555  .      1_555  N
  Al1       O2        Nb2               150.2(5)      1_555  .      2_556  N
  Al1       O2        Cr1                    0.0      1_555  .      1_555  N
  Al1       O2        Cr2               150.2(5)      1_555  .      2_556  N
  Nb1       O2        Nb2               103.9(4)      1_555  .      1_555  N
  Nb1       O2        Nb2               150.2(5)      1_555  .      2_556  N
  Nb1       O2        Cr1                    0.0      1_555  .      1_555  N
  Nb1       O2        Cr2               150.2(5)      1_555  .      2_556  N
  Nb2       O2        Nb2               105.9(4)      1_555  .      2_556  N
  Nb2       O2        Cr1               103.9(4)      1_555  .      1_555  N
  Nb2       O2        Cr2               105.9(4)      1_555  .      2_556  N
  Nb2       O2        Cr1               150.2(5)      2_556  .      1_555  N
  Nb2       O2        Cr2                    0.0      2_556  .      2_556  N
  Cr1       O2        Cr2               150.2(5)      1_555  .      2_556  N
  Al1       O3        Nb1                    0.0      1_555  .      1_555  N
  Al1       O3        Nb2             104.55(23)      1_555  .    102_546  N
  Al1       O3        Nb2             104.55(23)      1_555  .    102_556  N
  Al1       O3        Cr1                    0.0      1_555  .      1_555  N
  Al1       O3        Cr2             104.55(23)      1_555  .    102_546  N
  Al1       O3        Cr2             104.55(23)      1_555  .    102_556  N
  Nb1       O3        Nb2             104.55(23)      1_555  .    102_546  N
  Nb1       O3        Nb2             104.55(23)      1_555  .    102_556  N
  Nb1       O3        Cr1                    0.0      1_555  .      1_555  N
  Nb1       O3        Cr2             104.55(23)      1_555  .    102_546  N
  Nb1       O3        Cr2             104.55(23)      1_555  .    102_556  N
  Nb2       O3        Nb2               149.9(5)    102_546  .    102_556  N
  Nb2       O3        Cr1             104.55(23)    102_546  .      1_555  N
  Nb2       O3        Cr2                    0.0    102_546  .    102_546  N
  Nb2       O3        Cr2               149.9(5)    102_546  .    102_556  N
  Nb2       O3        Cr1             104.55(23)    102_556  .      1_555  N
  Nb2       O3        Cr2               149.9(5)    102_556  .    102_546  N
  Nb2       O3        Cr2                    0.0    102_556  .    102_556  N
  Cr1       O3        Cr2             104.55(23)      1_555  .    102_546  N
  Cr1       O3        Cr2             104.55(23)      1_555  .    102_556  N
  Cr2       O3        Cr2               149.9(5)    102_546  .    102_556  N
  Al1       O4        Al1              98.04(23)      1_555  .    102_546  N
  Al1       O4        Al1              98.04(23)      1_555  .    102_556  N
  Al1       O4        Nb1                    0.0      1_555  .      1_555  N
  Al1       O4        Nb1              98.04(23)      1_555  .    102_546  N
  Al1       O4        Nb1              98.04(23)      1_555  .    102_556  N
  Al1       O4        Nb2              99.89(34)      1_555  .      1_555  N
  Al1       O4        Cr1                    0.0      1_555  .      1_555  N
  Al1       O4        Cr1              98.04(23)      1_555  .    102_546  N
  Al1       O4        Cr1              98.04(23)      1_555  .    102_556  N
  Al1       O4        Cr2              99.89(34)      1_555  .      1_555  N
  Al1       O4        Al1               153.5(5)    102_546  .    102_556  N
  Al1       O4        Nb1              98.04(23)    102_546  .      1_555  N
  Al1       O4        Nb1                    0.0    102_546  .    102_546  N
  Al1       O4        Nb1               153.5(5)    102_546  .    102_556  N
  Al1       O4        Nb2              98.90(25)    102_546  .      1_555  N
  Al1       O4        Cr1              98.04(23)    102_546  .      1_555  N
  Al1       O4        Cr1                    0.0    102_546  .    102_546  N
  Al1       O4        Cr1               153.5(5)    102_546  .    102_556  N
  Al1       O4        Cr2              98.90(25)    102_546  .      1_555  N
  Al1       O4        Nb1              98.04(23)    102_556  .      1_555  N
  Al1       O4        Nb1               153.5(5)    102_556  .    102_546  N
  Al1       O4        Nb1                    0.0    102_556  .    102_556  N
  Al1       O4        Nb2              98.90(25)    102_556  .      1_555  N
  Al1       O4        Cr1              98.04(23)    102_556  .      1_555  N
  Al1       O4        Cr1               153.5(5)    102_556  .    102_546  N
  Al1       O4        Cr1                    0.0    102_556  .    102_556  N
  Al1       O4        Cr2              98.90(25)    102_556  .      1_555  N
  Nb1       O4        Nb1              98.04(23)      1_555  .    102_546  N
  Nb1       O4        Nb1              98.04(23)      1_555  .    102_556  N
  Nb1       O4        Nb2              99.89(34)      1_555  .      1_555  N
  Nb1       O4        Cr1                    0.0      1_555  .      1_555  N
  Nb1       O4        Cr1              98.04(23)      1_555  .    102_546  N
  Nb1       O4        Cr1              98.04(23)      1_555  .    102_556  N
  Nb1       O4        Cr2              99.89(34)      1_555  .      1_555  N
  Nb1       O4        Nb1               153.5(5)    102_546  .    102_556  N
  Nb1       O4        Nb2              98.90(25)    102_546  .      1_555  N
  Nb1       O4        Cr1              98.04(23)    102_546  .      1_555  N
  Nb1       O4        Cr1                    0.0    102_546  .    102_546  N
  Nb1       O4        Cr1               153.5(5)    102_546  .    102_556  N
  Nb1       O4        Cr2              98.90(25)    102_546  .      1_555  N
  Nb1       O4        Nb2              98.90(25)    102_556  .      1_555  N
  Nb1       O4        Cr1              98.04(23)    102_556  .      1_555  N
  Nb1       O4        Cr1               153.5(5)    102_556  .    102_546  N
  Nb1       O4        Cr1                    0.0    102_556  .    102_556  N
  Nb1       O4        Cr2              98.90(25)    102_556  .      1_555  N
  Nb2       O4        Cr1              99.89(34)      1_555  .      1_555  N
  Nb2       O4        Cr1              98.90(25)      1_555  .    102_546  N
  Nb2       O4        Cr1              98.90(25)      1_555  .    102_556  N
  Nb2       O4        Cr2                    0.0      1_555  .      1_555  N
  Cr1       O4        Cr1              98.04(23)      1_555  .    102_546  N
  Cr1       O4        Cr1              98.04(23)      1_555  .    102_556  N
  Cr1       O4        Cr2              99.89(34)      1_555  .      1_555  N
  Cr1       O4        Cr1               153.5(5)    102_546  .    102_556  N
  Cr1       O4        Cr2              98.90(25)    102_546  .      1_555  N
  Cr1       O4        Cr2              98.90(25)    102_556  .      1_555  N
  O1        Cr1       O2               95.50(33)      1_555  .      1_555  N
  O1        Cr1       O3                 91.5(4)      1_555  .      1_555  N
  O1        Cr1       O4                179.0(4)      1_555  .      1_555  N
  O1        Cr1       O4               98.22(23)      1_555  .    102_546  N
  O1        Cr1       O4               98.22(23)      1_555  .    102_556  N
  O2        Cr1       O3              173.04(34)      1_555  .      1_555  N
  O2        Cr1       O4               83.51(34)      1_555  .      1_555  N
  O2        Cr1       O4               99.47(26)      1_555  .    102_546  N
  O2        Cr1       O4               99.47(26)      1_555  .    102_556  N
  O3        Cr1       O4               89.53(31)      1_555  .      1_555  N
  O3        Cr1       O4               79.48(27)      1_555  .    102_546  N
  O3        Cr1       O4               79.48(27)      1_555  .    102_556  N
  O4        Cr1       O4               81.96(23)      1_555  .    102_546  N
  O4        Cr1       O4               81.96(23)      1_555  .    102_556  N
  O4        Cr1       O4                153.5(5)    102_546  .    102_556  N
  O1        Cr2       O2              104.43(33)      1_556  .      2_556  N
  O1        Cr2       O3               95.79(25)      1_556  .    102_546  N
  O1        Cr2       O3               95.79(25)      1_556  .    102_556  N
  O1        Cr2       O4              108.81(32)      1_556  .      1_555  N
  O2        Cr2       O3              101.91(23)      2_556  .    102_546  N
  O2        Cr2       O3              101.91(23)      2_556  .    102_556  N
  O2        Cr2       O4              146.76(29)      2_556  .      1_555  N
  O3        Cr2       O3                149.9(5)    102_546  .    102_556  N
  O3        Cr2       O4               75.00(23)    102_546  .      1_555  N
  O3        Cr2       O4               75.00(23)    102_556  .      1_555  N
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
