data_[K4Ni4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [8.4127]
_cell_length_b [6.7019]
_cell_length_c [11.1214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KNiCl3]
_chemical_formula_sum '[K4 Ni4 Cl12]'
_cell_volume [544.7422]
_cell_formula_units_Z [4]
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
[
  K  K0  4  0.3593  0.6932  0.3361  1.0
  Ni  Ni1  4  0.0950  0.1521  0.1368  1.0
  Cl  Cl2  4  0.0042  0.5896  0.8004  1.0
  Cl  Cl3  4  0.1806  0.5972  0.5441  1.0
  Cl  Cl4  4  0.3789  0.1995  0.3031  1.0
]