data_[Tl4Cu12Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.1167]
_cell_length_b [3.9755]
_cell_length_c [8.7179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlCu3Se2]
_chemical_formula_sum '[Tl4 Cu12 Se8]'
_cell_volume [489.8226]
_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  0.1392  0.0000  0.0539  1.0
  Cu  Cu1  4  0.0570  0.0000  0.4092  1.0
  Cu  Cu2  4  0.0820  0.5000  0.6258  1.0
  Cu  Cu3  4  0.1875  0.5000  0.4494  1.0
  Se  Se4  4  0.0252  0.5000  0.2241  1.0
  Se  Se5  4  0.1928  0.0000  0.6772  1.0
]