#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/00/9000066.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_9000066
loop_
_publ_author_name
'Buerger, M. J.'
'Hahn, T.'
_publ_section_title
;
 The crystal structure of berthierite, FeSb2S4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              226
_journal_page_last               238
_journal_volume                  40
_journal_year                    1955
_chemical_formula_sum            'Fe S4 Sb2'
_chemical_name_mineral           Berthierite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.44
_cell_length_b                   14.12
_cell_length_c                   3.76
_cell_volume                     607.363
_database_code_amcsd             0000069
_exptl_crystal_density_diffrn    4.676
_cod_original_formula_sum        'Sb2 Fe S4'
_cod_database_code               9000066
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sb1 0.14500 0.06200 0.25000
Sb2 0.03700 0.38600 0.75000
Fe 0.31600 0.33400 0.25000
S1 0.19500 0.27200 0.75000
S2 0.42400 0.18400 0.25000
S3 0.22600 0.49200 0.25000
S4 0.45100 0.40500 0.75000