#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000522.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_4000522
_journal_name_full   'Chemistry of Materials'
_journal_year       2005
_chemical_name_common             'Thallium Copper Tin Sulfide'
_chemical_formula_sum 'Cu2 S4 Sn Tl2'
_chemical_formula_weight          782.75
_symmetry_cell_setting            Orthorhombic
_symmetry_space_group_name_H-M    'I b a m'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 'x, -y, -z+1/2'
 '-x, y, -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'
 '-x+1/2, y+1/2, -z+1'
 '-x, -y, -z'
 'x, y, -z'
 '-x, y, z-1/2'
 'x, -y, 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'
 'x+1/2, -y+1/2, z'
_cell_length_a                    5.3794(11)
_cell_length_b                    11.268(2)
_cell_length_c                    13.413(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      813.0(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     175(5)
_exptl_crystal_density_diffrn     6.395
_diffrn_ambient_temperature       175(5)
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Tl1 Tl 0.23446(5) 0.12163(3) 0.0000 0.01727(13) Uani 1 2 d S . .
Cu1 Cu 0.0000 0.21915(10) 0.2500 0.0190(2) Uani 1 2 d S . .
Sn1 Sn 0.0000 0.5000 0.2500 0.00753(17) Uani 1 4 d S . .
S1 S 0.2309(2) 0.37166(11) 0.14151(10) 0.0104(3) Uani 1 1 d . . .