data_[Ca2Ni4Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Imm2]
_cell_length_a [3.6098]
_cell_length_b [5.2684]
_cell_length_c [7.7199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CaNi2Cl]
_chemical_formula_sum '[Ca2 Ni4 Cl2]'
_cell_volume [146.8137]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.4912  1
  Ni  Ni1  2  0.0000  0.0000  0.0011  1
  Ni  Ni2  2  0.0000  0.5000  0.3138  1
  Cl  Cl3  2  0.0000  0.5000  0.6938  1
]