data_[Tl6Ni2Cl12]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2136]
_cell_length_b [7.4323]
_cell_length_c [12.5817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4784]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl3NiCl6]
_chemical_formula_sum '[Tl6 Ni2 Cl12]'
_cell_volume [556.0632]
_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  4  0.2372  0.5526  0.2496  1
  Tl  Tl1  2  0.5000  0.0000  0.5000  1
  Ni  Ni2  2  0.0000  0.0000  0.0000  1
  Cl  Cl3  4  0.1555  0.7434  0.9687  1
  Cl  Cl4  4  0.2325  0.1854  0.9723  1
  Cl  Cl5  4  0.2791  0.5110  0.7236  1
]