data_[Tl12Cu4Se12]
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 [8.6476]
_cell_length_b [12.6314]
_cell_length_c [7.5315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3CuSe3]
_chemical_formula_sum '[Tl12 Cu4 Se12]'
_cell_volume [796.9985]
_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  0.0000  0.1799  0.5000  1.0
  Tl  Tl1  4  0.0000  0.2648  0.0000  1.0
  Tl  Tl2  4  0.1017  0.5000  0.3484  1.0
  Cu  Cu3  4  0.1487  0.0000  0.1158  1.0
  Se  Se4  8  0.2129  0.3501  0.7127  1.0
  Se  Se5  4  0.1034  0.0000  0.7912  1.0
]