data_[Cs36K18P3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [20.2767]
_cell_length_b [20.2767]
_cell_length_c [16.4712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cs12K6P]
_chemical_formula_sum '[Cs36 K18 P3]'
_cell_volume [5864.7967]
_cell_formula_units_Z [3]
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  18  0.0353  0.1556  0.8870  1
  Cs  Cs1  18  0.0748  0.2404  0.5885  1
  K  K2  18  0.0520  0.2591  0.2741  1
  P  P3  3  0.0000  0.0000  0.0000  1
]