#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011490.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_9011490
loop_
_publ_author_name
'Bente, K.'
'Edenharter, A.'
_publ_section_title
;
 Rontgenographische strukturanalyse von MnSb2S4 und strukturverfeinerung
 von berthierit, FeSb2S4
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              31
_journal_page_last               33
_journal_volume                  185
_journal_year                    1989
_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                   11.423
_cell_length_b                   14.174
_cell_length_c                   3.765
_cell_formula_units_Z            4
_cell_volume                     609.590
_database_code_amcsd             0010987
_exptl_crystal_density_diffrn    4.659
_cod_original_formula_sum        'Fe Sb2 S4'
_cod_database_code               9011490
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_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
Fe 0.01520 0.01435 0.01659 0.00082 0.00000 0.00000
Sb1 0.02115 0.01812 0.01702 -0.00082 0.00000 0.00000
Sb2 0.01587 0.01700 0.01659 -0.00082 0.00000 0.00000
S1 0.01454 0.01659 0.01343 0.00082 0.00000 0.00000
S2 0.01653 0.01924 0.01163 0.00082 0.00000 0.00000
S3 0.01256 0.01710 0.01537 0.00000 0.00000 0.00000
S4 0.01520 0.01313 0.01544 -0.00082 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe 0.31710 0.33520 0.25000
Sb1 0.14470 0.06290 0.25000
Sb2 0.03880 0.38560 0.75000
S1 0.19550 0.27030 0.75000
S2 0.42160 0.18410 0.25000
S3 0.22350 0.49440 0.25000
S4 0.45030 0.40430 0.75000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010987
