data_[B4P8Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.4010]
_cell_length_b [11.3938]
_cell_length_c [6.2634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6451]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [B(PSe3)2]
_chemical_formula_sum '[B4 P8 Se24]'
_cell_volume [1025.6274]
_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
[
  B  B0  4  0.0000  0.1762  0.2500  1
  P  P1  8  0.1703  0.4254  0.3118  1
  Se  Se2  8  0.0529  0.0801  0.5046  1
  Se  Se3  8  0.0950  0.4163  0.6218  1
  Se  Se4  8  0.1150  0.2613  0.1375  1
]