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/c]
_cell_length_a [9.9711]
_cell_length_b [9.8302]
_cell_length_c [9.9150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3BP2]
_chemical_formula_sum '[Cs12 B4 P8]'
_cell_volume [913.9441]
_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  8  0.2047  0.0517  0.4787  1.0
  Cs  Cs1  4  0.0000  0.3422  0.7500  1.0
  B  B2  4  0.0000  0.2874  0.2500  1.0
  P  P3  8  0.1181  0.2846  0.1497  1.0
]