data_BPSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   3.51
_cell_angle_alpha   94.08
_cell_angle_beta   94.08
_cell_angle_gamma   90.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPSe2
_chemical_formula_sum   'B1 P1 Se2'
_cell_volume   78.69
_cell_formula_units_Z   1
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  1  0.0  0.0  0.0  1.0
  P  P1  1  0.35  0.0  0.0  1.0
  Se  Se2  1  0.68  0.68  0.0  1.0
  Se  Se3  1  0.68  0.32  0.0  1.0

data_BPSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   90.07
_cell_angle_beta   94.08
_cell_angle_gamma   94.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPSe2
_chemical_formula_sum   'B1 P1 Se2'
_cell_volume   78.69
_cell_formula_units_Z   1
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  1  0.0  0.0  0.0  1.0
  P  P1  1  -0.0  0.35  0.0  1.0
  Se  Se2  1  -0.0  0.68  0.32  1.0
  Se  Se3  1  -0.0  0.68  0.68  1.0

B P Se Se