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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/17/9011785.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9011785
loop_
_publ_author_name
'Bannister, F. A.'
_publ_section_title
;
 The crystal-structure of the bismuth oxyhalides
 Locality: synthetic
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              49
_journal_page_last               58
_journal_paper_doi               10.1180/minmag.1935.024.149.01
_journal_volume                  24
_journal_year                    1935
_chemical_formula_sum            'Br F Pb'
_chemical_name_mineral           PbFBr
_space_group_IT_number           129
_symmetry_space_group_name_Hall  'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n m m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.18
_cell_length_b                   4.18
_cell_length_c                   7.59
_cell_formula_units_Z            2
_cell_volume                     132.616
_exptl_crystal_density_diffrn    7.666
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Pb F Br'
_cod_database_code               9011785
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-y,1/2-x,z
y,x,-z
y,-x,-z
1/2-y,1/2+x,z
x,-y,z
1/2-x,1/2+y,-z
1/2+x,1/2+y,-z
-x,-y,z
1/2+y,1/2+x,z
-y,-x,-z
-y,x,-z
1/2+y,1/2-x,z
-x,y,z
1/2+x,1/2-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb 0.00000 0.50000 0.19500
F 0.00000 0.00000 0.00000
Br 0.00000 0.50000 0.65000
_database_code_amcsd 0014438
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014438
2 AMCSD 0011854
loop_
_citation_author_citation_id
_citation_author_name
2 'Wyckoff, R. W. G.'
loop_
_citation_id
_citation_coordinate_linkage
_citation_title
_citation_country
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
_citation_journal_issue
_citation_journal_id_ASTM
_citation_journal_id_ISSN
_citation_book_title
_citation_book_publisher
_citation_book_publisher_city
_citation_book_id_ISBN
_citation_special_details
  2  yes
;Crystal Structures
;
  US  294  296  1963  'Crystal Structures'  1  .
  .  .  .  'Interscience Publishers' 'New York, London, Sydney' .
;The Wyckoff, R. W. G. book contains republication of the atomic coordinates
of this structure.
;
