data_[U4Tl4Ir2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  U  1.3800  1.7500  0.9913
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4247]
_cell_length_b [11.0439]
_cell_length_c [8.2574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [U2Tl2IrS6]
_chemical_formula_sum '[U4 Tl4 Ir2 S12]'
_cell_volume [561.7507]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  U  U0  4  0.0000  0.3303  0.5000  1
  Tl  Tl1  4  0.0000  0.1740  0.0000  1
  Ir  Ir2  2  0.0000  0.0000  0.5000  1
  S  S3  8  0.2262  0.1522  0.6942  1
  S  S4  4  0.2329  0.0000  0.3097  1
]