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#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/45/9014587.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_9014587
loop_
_publ_author_name
'Periotto, B.'
'Balic-Zunic T'
'Nestola, F.'
_publ_section_title
;
 The role of the Sb3+ lone-electron pairs and Fe2+ coordination in
 the high-pressure behavior of berthierite
 Note: P = 7.41 GPa
 the Baia Mare metallogenic area, Romania
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              201
_journal_page_last               218
_journal_paper_doi               10.3749/canmin.50.2.201
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source        'hydro-thermal vein-type deposit of Herja in'
_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                   10.9015
_cell_length_b                   13.3136
_cell_length_c                   3.6900
_cell_volume                     535.560
_database_code_amcsd             0019211
_exptl_crystal_density_diffrn    5.303
_cod_original_formula_sum        'Fe Sb2 S4'
_cod_database_code               9014587
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
_atom_site_U_iso_or_equiv
Fe 0.31760 0.33410 0.25000 0.01400
Sb1 0.14293 0.07690 0.25000 0.01100
Sb2 0.03937 0.39620 0.75000 0.01200
S1 0.19450 0.26520 0.75000 0.01060
S2 0.41940 0.18030 0.25000 0.01040
S3 0.22050 0.49680 0.25000 0.01000
S4 0.45190 0.40330 0.75000 0.01000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019211