data_[Cs4Ca4Cl12]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4069]
_cell_length_b [7.1347]
_cell_length_c [10.1727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9452]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsCaCl3]
_chemical_formula_sum '[Cs4 Ca4 Cl12]'
_cell_volume [676.1804]
_cell_formula_units_Z [4]
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  4  0.3867  0.7039  0.3230  1
  Ca  Ca1  4  0.0836  0.2427  0.9268  1
  Cl  Cl2  4  0.0620  0.0697  0.6699  1
  Cl  Cl3  4  0.1781  0.5788  0.5586  1
  Cl  Cl4  4  0.3595  0.1849  0.4025  1
]