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 [C2/m]
_cell_length_a [17.7827]
_cell_length_b [4.2118]
_cell_length_c [9.6098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsCaCl3]
_chemical_formula_sum '[Cs4 Ca4 Cl12]'
_cell_volume [715.8329]
_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  0.1003  0.5000  0.3856  1
  Ca  Ca1  4  0.1901  0.0000  0.8343  1
  Cl  Cl2  4  0.0588  0.0000  0.6743  1
  Cl  Cl3  4  0.1634  0.5000  0.0160  1
  Cl  Cl4  4  0.2440  0.5000  0.6828  1
]