data_[Tl2Ni2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6148]
_cell_length_b [6.8354]
_cell_length_c [8.6504]
_cell_angle_alpha [102.8588]
_cell_angle_beta [96.3157]
_cell_angle_gamma [118.2647]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlNiSe4]
_chemical_formula_sum '[Tl2 Ni2 Se8]'
_cell_volume [325.1152]
_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  0.4097  0.8513  0.6672  1
  Ni  Ni1  2  0.0283  0.0153  0.8035  1
  Se  Se2  2  0.0057  0.7368  0.3338  1
  Se  Se3  2  0.0481  0.2652  0.0576  1
  Se  Se4  2  0.1704  0.2959  0.4409  1
  Se  Se5  2  0.4155  0.2883  0.9917  1
]