data_[Tl2Cu2Ni2Se6]
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 [P2_1/m]
_cell_length_a [7.7272]
_cell_length_b [3.7227]
_cell_length_c [9.7678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3413]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlCuNiSe3]
_chemical_formula_sum '[Tl2 Cu2 Ni2 Se6]'
_cell_volume [261.7146]
_cell_formula_units_Z [2]
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  2  0.2493  0.7500  0.2970  1.0
  Cu  Cu1  2  0.0661  0.7500  0.5934  1.0
  Ni  Ni2  2  0.3294  0.2500  0.8527  1.0
  Se  Se3  2  0.1218  0.7500  0.8534  1.0
  Se  Se4  2  0.2662  0.2500  0.5788  1.0
  Se  Se5  2  0.4582  0.2500  0.1170  1.0
]