data_[Cs2Ca2Ni2Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [6.9468]
_cell_length_b [11.1889]
_cell_length_c [7.7027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8392]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsCaNiCl6]
_chemical_formula_sum '[Cs2 Ca2 Ni2 Cl12]'
_cell_volume [597.9747]
_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
[
  Cs  Cs0  2  0.0000  0.9912  0.5000  1.0
  Ca  Ca1  2  0.0000  0.3196  0.0000  1.0
  Ni  Ni2  2  0.0000  0.6679  0.0000  1.0
  Cl  Cl3  4  0.1372  0.5252  0.1687  1.0
  Cl  Cl4  4  0.1551  0.8068  0.1660  1.0
  Cl  Cl5  4  0.2239  0.1786  0.2071  1.0
]