data_[Tl4Cu4P4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2153]
_cell_length_b [7.0119]
_cell_length_c [7.8748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlCuPS3]
_chemical_formula_sum '[Tl4 Cu4 P4 S12]'
_cell_volume [586.2413]
_cell_formula_units_Z [4]
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
[
  Tl  Tl0  4  0.2097  0.5000  0.7508  1.0
  Cu  Cu1  4  0.0000  0.2141  0.0000  1.0
  P  P2  4  0.0379  0.0000  0.6650  1.0
  S  S3  8  0.0413  0.2451  0.2986  1.0
  S  S4  4  0.2280  0.0000  0.8033  1.0
]