#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/12/9011211.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_9011211
loop_
_publ_author_name
'Jumas, J. C.'
'Philippot, E.'
'Maurin, M.'
_publ_section_title
;
 Structure du rhodostannite synthetique
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2195
_journal_page_last               2197
_journal_paper_doi               10.1107/S0567740879008761
_journal_volume                  35
_journal_year                    1979
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu Fe0.5 S4 Sn1.5'
_chemical_name_mineral           Rhodostannite
_space_group_IT_number           88
_symmetry_space_group_name_Hall  'I 4bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.305
_cell_length_b                   7.305
_cell_length_c                   10.330
_cell_formula_units_Z            4
_cell_volume                     551.240
_database_code_amcsd             0009688
_exptl_crystal_density_diffrn    4.793
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'Cu (Fe.5 Sn1.5) S4'
_cod_database_code               9011211
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2+y,1/2-x,1/2-z
+y,-x,-z
-y,1/2+x,1/4+z
1/2-y,+x,3/4+z
1/2+x,y,3/4-z
+x,1/2+y,1/4-z
1/2-x,1/2-y,1/2+z
-x,-y,+z
-y,x,-z
1/2-y,1/2+x,1/2-z
1/2+y,-x,3/4+z
+y,1/2-x,1/4+z
-x,1/2-y,1/4-z
1/2-x,-y,3/4-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
Cu 0.02370 0.02370 0.02000 0.00000 0.00000 0.00000
Fe 0.01380 0.01050 0.01050 -0.00010 0.00010 -0.00230
Sn 0.01380 0.01050 0.01050 -0.00010 0.00010 -0.00230
S 0.01140 0.01460 0.01080 -0.00020 0.00200 0.00040
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu 0.00000 0.00000 0.00000 1.00000 0.02330
Fe 0.00000 0.25000 0.62500 0.25000 0.01191
Sn 0.00000 0.25000 0.62500 0.75000 0.01191
S 0.25930 0.00010 0.12960 1.00000 0.01254
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009688
