data_[Ca2Ni2I8]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [14.7782]
_cell_length_b [4.1842]
_cell_length_c [18.7115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaNiI4]
_chemical_formula_sum '[Ca2 Ni2 I8]'
_cell_volume [1157.0357]
_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  0.1340  0.7500  0.5002  1
  Ni  Ni1  2  0.3853  0.2500  0.5002  1
  I  I2  2  0.0400  0.2500  0.5992  1
  I  I3  2  0.2358  0.2500  0.4081  1
  I  I4  2  0.3161  0.7500  0.5853  1
  I  I5  2  0.4606  0.7500  0.4222  1
]