data_[Ca2Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3009]
_cell_length_b [7.6133]
_cell_length_c [8.0849]
_cell_angle_alpha [107.0922]
_cell_angle_beta [96.6547]
_cell_angle_gamma [109.9947]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaCl4]
_chemical_formula_sum '[Ca2 Cl8]'
_cell_volume [284.4421]
_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  0.3143  0.1814  0.4006  1.0
  Cl  Cl1  2  0.1920  0.3195  0.0964  1.0
  Cl  Cl2  2  0.2027  0.8243  0.0828  1.0
  Cl  Cl3  2  0.2550  0.9587  0.6250  1.0
  Cl  Cl4  2  0.3288  0.5055  0.6735  1.0
]