#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004107.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_9004107
loop_
_publ_author_name
'Szymanski, J. T.'
_publ_section_title
;
 The crystal structure of mawsonite, Cu6Fe2SnS8
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              529
_journal_page_last               535
_journal_volume                  14
_journal_year                    1976
_chemical_formula_sum            'Cu6 Fe2 S8 Sn'
_chemical_name_mineral           Mawsonite
_space_group_IT_number           115
_symmetry_space_group_name_Hall  'P -4 -2'
_symmetry_space_group_name_H-M   'P -4 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.603
_cell_length_b                   7.603
_cell_length_c                   5.358
_cell_formula_units_Z            1
_cell_volume                     309.722
_database_code_amcsd             0005128
_exptl_crystal_density_diffrn    4.655
_cod_original_formula_sum        'Sn Cu6 Fe2 S8'
_cod_database_code               9004107
loop_
_space_group_symop_operation_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_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
Sn 0.00840 0.00840 0.00910 0.00000 0.00000 0.00000
Cu1 0.01650 0.02470 0.01860 0.00000 0.00000 0.00000
Cu2 0.01650 0.01650 0.01820 -0.00270 0.00120 -0.00120
Fe1 0.01140 0.01140 0.00510 0.00000 0.00000 0.00000
Fe2 0.00830 0.00830 0.00540 0.00000 0.00000 0.00000
S1 0.00950 0.01060 0.01150 0.00000 -0.00260 0.00000
S2 0.00920 0.01320 0.00840 0.00000 -0.00180 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn 0.00000 0.00000 0.00000
Cu1 0.50000 0.00000 0.00020
Cu2 0.24630 0.24630 0.50000
Fe1 0.50000 0.50000 0.00000
Fe2 0.50000 0.50000 0.50000
S1 0.26150 0.00000 0.25380
S2 0.25970 0.50000 0.24900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005128
