data_[Tl1Cu1Ni1Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.2647]
_cell_length_b [6.2647]
_cell_length_c [6.1562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [TlCuNiCl6]
_chemical_formula_sum '[Tl1 Cu1 Ni1 Cl6]'
_cell_volume [209.2383]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  Cu  Cu1  1  0.3333  0.6667  0.5000  1.0
  Ni  Ni2  1  0.6667  0.3333  0.5000  1.0
  Cl  Cl3  6  0.3678  0.0060  0.7177  1.0
]