data_[Cs16Ca16Cl48]
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 [Fd-3m]
_cell_length_a [14.3450]
_cell_length_b [14.3450]
_cell_length_c [14.3450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CsCaCl3]
_chemical_formula_sum '[Cs16 Ca16 Cl48]'
_cell_volume [2951.8694]
_cell_formula_units_Z [16]
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  16  0.1250  0.1250  0.1250  1.0
  Ca  Ca1  16  0.1250  0.1250  0.6250  1.0
  Cl  Cl2  48  0.0000  0.0000  0.2975  1.0
]