#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009448.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_9009448
loop_
_publ_author_name
'Rouse, R. C.'
_publ_section_title
;
 Hematophanite, a derivative of the perovskite structure
 Locality: Langban, Sweden
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              49
_journal_page_last               53
_journal_volume                  39
_journal_year                    1973
_chemical_formula_sum            'Cl Fe3 O8 Pb4'
_chemical_name_mineral           Hematophanite
_space_group_IT_number           99
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.92
_cell_length_b                   3.92
_cell_length_c                   15.31
_cell_volume                     235.260
_exptl_crystal_density_diffrn    8.186
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_11597'
_[local]_cod_chemical_formula_sum_orig 'Pb4 Fe3 O8 Cl'
_cod_database_code               9009448
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,-x,z
-y,x,z
x,-y,z
-x,-y,z
y,x,z
y,-x,z
-x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1 0.00000 0.00000 0.00000 0.00532
Pb2 0.00000 0.00000 0.23700 0.01203
Pb3 0.00000 0.00000 0.50100 0.00709
Pb4 0.00000 0.00000 0.74500 0.01393
Fe1 0.50000 0.50000 0.36300 0.00633
Fe2 0.50000 0.50000 0.61900 0.00633
Fe3 0.50000 0.50000 0.87000 0.00633
O1 0.50000 0.00000 0.33900 0.01773
O2 0.50000 0.50000 0.47800 0.01089
O3 0.50000 0.00000 0.60700 0.05066
O4 0.50000 0.50000 0.74700 0.02026
O5 0.50000 0.00000 0.91500 0.00367
Cl 0.50000 0.50000 0.12100 0.02533