#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9012903.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_9012903
loop_
_publ_author_name
'Aurivillius, B.'
_publ_section_title
;
 A case of mimetic twinning. The crystal structures of Pb2OFX (X=Cl, Br, and I)
 Locality: synthetic
 Sample: Pb2OFCl(L), isostructural with blixite
;
_journal_name_full               'Chemica Scripta'
_journal_page_first              208
_journal_page_last               211
_journal_volume                  11
_journal_year                    1977
_chemical_formula_sum            'Cl F O Pb2'
_chemical_name_mineral           Pb2OFCl
_space_group_IT_number           67
_symmetry_space_group_name_Hall  '-A 2 2b'
_symmetry_space_group_name_H-M   'A c m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.7221
_cell_length_b                   5.7269
_cell_length_c                   12.5410
_cell_volume                     410.967
_exptl_crystal_density_diffrn    7.836
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_13311'
_[local]_cod_chemical_formula_sum_orig 'Pb2 O F Cl'
_cod_database_code               9012903
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
x,-y,1/2+z
x,1/2-y,+z
-x,y,1/2-z
-x,1/2+y,-z
x,y,-z
x,1/2+y,1/2-z
-x,-y,z
-x,1/2-y,1/2+z
-x,y,1/2+z
-x,1/2+y,+z
x,-y,1/2-z
x,1/2-y,-z
-x,-y,-z
-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb 0.22046 0.25000 0.14651 ?
O 0.00000 0.00000 0.25000 0.01165
F 0.50000 0.00000 0.25000 0.02115
Cl 0.22270 0.25000 0.50000 0.02216
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb 1.47629 1.32923 1.24297 0.05810 0.12724 0.12735