data_[Cs12B4P8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  B  2.0400  0.8500  0.4100
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.9179]
_cell_length_b [5.6074]
_cell_length_c [13.3331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3BP2]
_chemical_formula_sum '[Cs12 B4 P8]'
_cell_volume [959.5132]
_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  0.0329  0.0000  0.1834  1.0
  Cs  Cs1  4  0.1783  0.0000  0.5871  1.0
  Cs  Cs2  4  0.1925  0.5000  0.8483  1.0
  B  B3  2  0.0000  0.5000  0.0000  1.0
  B  B4  2  0.0000  0.5000  0.5000  1.0
  P  P5  4  0.0530  0.5000  0.4059  1.0
  P  P6  4  0.1388  0.5000  0.0833  1.0
]