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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/11/1011151.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011151
loop_
_publ_author_name
'Brockway, L O'
_publ_section_title
;
The crystal structure of stannite, Cu2 Fe Sn S4
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              434
_journal_page_last               441
_journal_volume                  89
_journal_year                    1934
_chemical_compound_source        'from Oruro, Brasilia'
_chemical_formula_structural     'Cu2 Fe (Sn S4)'
_chemical_formula_sum            'Cu2 Fe S4 Sn'
_chemical_name_mineral           Stannite
_chemical_name_systematic        'Dicopper(I) iron tetrathiostannate'
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      121
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.46
_cell_length_b                   5.46
_cell_length_c                   10.725
_cell_volume                     319.7
_exptl_crystal_density_meas      4.4
_cod_database_code               1011151
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z
x,-y,-z
-y,x,-z
y,-x,-z
y,x,z
-y,-x,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,1/2-z
1/2+x,1/2-y,1/2-z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe2+ 2 a 0. 0. 0. 1. 0 d
Sn1 Sn4+ 2 b 0. 0. 0.5 1. 0 d
Cu1 Cu1+ 4 d 0.5 0. 0.25 1. 0 d
S1 S2- 8 i 0.245(2) 0.245(2) 0.132(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
Sn4+ 4.000
Cu1+ 1.000
S2- -2.000