data_[Tl4Cu4Ni4Se12]
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
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.2910]
_cell_length_b [3.7158]
_cell_length_c [11.7349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlCuNiSe3]
_chemical_formula_sum '[Tl4 Cu4 Ni4 Se12]'
_cell_volume [535.9518]
_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  0.1281  0.2500  0.9706  1
  Cu  Cu1  4  0.2151  0.7500  0.7657  1
  Ni  Ni2  4  0.0836  0.7500  0.2961  1
  Se  Se3  4  0.0176  0.7500  0.7777  1
  Se  Se4  4  0.1431  0.2500  0.4115  1
  Se  Se5  4  0.2252  0.7500  0.1521  1
]