data_4000523
_journal_name_full   'Chemistry of Materials'
_journal_year       2005
_chemical_name_common             'Thallium Copper Tin Telluride'
_chemical_formula_sum 'Cu2 Sn Te4 Tl2'
_chemical_formula_weight          1164.91
_symmetry_cell_setting            Tetragonal
_symmetry_space_group_name_H-M    'I -4 2 m'
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'
 '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+1/2'
_cell_length_a                    8.382(3)
_cell_length_b                    8.382(3)
_cell_length_c                    7.118(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      500.1(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     175(5)
_exptl_crystal_density_diffrn     7.737
_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 0.5000 0.0000 0.0000 0.0219(2) Uani 1 4 d S . .
Sn1 Sn 0.0000 0.0000 0.0000 0.0110(3) Uani 1 8 d S . .
Te1 Te 0.32189(6) 0.32189(6) 0.75277(12) 0.0123(2) Uani 1 2 d S . .
Cu1 Cu 0.3794(3) 0.3794(3) 0.0980(5) 0.0264(8) Uani 0.50 2 d SP . .