data_JR7-F100-S1_publ

_pd_block_id
  2012-01-08T21:45|JR7-F100-S1|ips|

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2012-01-08T21:45
_audit_author_name                     ips
_audit_update_record
; 2012-01-08T21:45  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
_refine_ls_shift/su_max                0.02
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           90
_refine_ls_goodness_of_fit_all         2.16
_refine_ls_number_restraints           16
_refine_ls_matrix_type                 full
#==============================================================================
# 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
                   "from C:/gsas/JenRon/bianchite speiss 1979.cif"
_cell_length_a                         9.9692(10)
_cell_length_b                         7.2441(7)
_cell_length_c                         24.2493(24)
_cell_angle_alpha                      90.0
_cell_angle_beta                       98.488(5)
_cell_angle_gamma                      90.0
_cell_volume                           1732.0(4)
_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
Zn
Zn1     0.0          0.0          0.0          1.0        Uiso   0.014(4)      4
Zn
Zn2     0.0          0.948(4)     0.25         1.0        Uiso   0.014(4)      4
S 
S1      0.8667(17)   0.4548(24)   0.1258(7)    1.0        Uiso   0.0239(13)    8
O 
O1      0.7655(17)   0.5937(24)   0.1325(7)    1.0        Uiso   0.0239(13)    8
O 
O2      0.9896(16)   0.4472(26)   0.1665(7)    1.0        Uiso   0.0239(13)    8
O 
O3      0.9095(17)   0.4962(22)   0.0727(6)    1.0        Uiso   0.0239(13)    8
O 
O4      0.8019(18)   0.2757(24)   0.1191(7)    1.0        Uiso   0.0239(13)    8
O 
O5      0.5939(19)   0.7279(24)   0.0422(7)    1.0        Uiso   0.0239(13)    8
O 
O6      0.5425(19)   0.3241(26)   0.0639(7)    1.0        Uiso   0.0239(13)    8
O 
O7      0.3159(16)   0.5495(25)   0.0190(7)    1.0        Uiso   0.0239(13)    8
O 
O8      0.8779(21)   0.1560(24)   0.2846(8)    1.0        Uiso   0.0239(13)    8
O 
O9      0.8941(21)   0.7558(24)   0.2840(8)    1.0        Uiso   0.0239(13)    8
O 
O10     0.8606(19)   0.9453(26)   0.1823(7)    1.0        Uiso   0.0239(13)    8
D 
D51     0.1559(20)   0.2019(30)   0.0759(7)    1.0        Uiso   0.0546(19)    8
D 
D52     0.0433(23)   0.3261(26)   0.0541(9)    1.0        Uiso   0.0546(19)    8
D 
D61     0.0109(25)   0.2848(27)   0.9298(10)   1.0        Uiso   0.0546(19)    8
D 
D62     0.8945(20)   0.1731(25)   0.9038(8)    1.0        Uiso   0.0546(19)    8
D 
D71     0.2084(22)   0.8739(24)   0.9530(7)    1.0        Uiso   0.0546(19)    8
D 
D72     0.2727(18)   0.9730(28)   0.0042(9)    1.0        Uiso   0.0546(19)    8
D 
D81     0.3192(20)   0.6088(26)   0.3103(9)    1.0        Uiso   0.0546(19)    8
D 
D82     0.4333(20)   0.7576(29)   0.2959(9)    1.0        Uiso   0.0546(19)    8
D 
D91     0.4319(21)   0.1405(26)   0.2988(9)    1.0        Uiso   0.0546(19)    8
D 
D92     0.3051(21)   0.2258(28)   0.2696(8)    1.0        Uiso   0.0546(19)    8
D 
D101    0.6593(23)   0.3444(25)   0.3433(9)    1.0        Uiso   0.0546(19)    8
D 
D102    0.6556(22)   0.5525(27)   0.3407(8)    1.0        Uiso   0.0546(19)    8
 
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
