data_[Tl1Cu2Ni1Cl8]
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 [P2/m]
_cell_length_a [6.2787]
_cell_length_b [7.1450]
_cell_length_c [6.5690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TlCu2NiCl8]
_chemical_formula_sum '[Tl1 Cu2 Ni1 Cl8]'
_cell_volume [291.6041]
_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  0.5000  0.0000  1.0
  Cu  Cu1  2  0.5000  0.2375  0.5000  1.0
  Ni  Ni2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  4  0.1958  0.2266  0.8470  1.0
  Cl  Cl4  2  0.2953  0.0000  0.3272  1.0
  Cl  Cl5  2  0.3028  0.5000  0.3482  1.0
]