data_[Tl12Cu8Se12]
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 [Cmcm]
_cell_length_a [4.1480]
_cell_length_b [13.5138]
_cell_length_c [14.5252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tl3Cu2Se3]
_chemical_formula_sum '[Tl12 Cu8 Se12]'
_cell_volume [814.2140]
_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  8  0.0000  0.0859  0.6223  1.0
  Tl  Tl1  4  0.0000  0.3917  0.7500  1.0
  Cu  Cu2  8  0.0000  0.2277  0.0809  1.0
  Se  Se3  8  0.0000  0.3603  0.5378  1.0
  Se  Se4  4  0.0000  0.2744  0.2500  1.0
]