data_[K2Ca2Ni2Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.9030]
_cell_length_b [11.1597]
_cell_length_c [6.8809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KCaNiCl6]
_chemical_formula_sum '[K2 Ca2 Ni2 Cl12]'
_cell_volume [529.7622]
_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
[
  K  K0  2  0.0000  0.9980  0.0000  1.0
  Ca  Ca1  2  0.0000  0.3208  0.5000  1.0
  Ni  Ni2  2  0.0000  0.6673  0.5000  1.0
  Cl  Cl3  4  0.1342  0.5247  0.6910  1.0
  Cl  Cl4  4  0.1505  0.8068  0.6866  1.0
  Cl  Cl5  4  0.2172  0.1757  0.7270  1.0
]