data_B2PSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.12
_cell_length_c   4.21
_cell_angle_alpha   90.0
_cell_angle_beta   99.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2PSe
_chemical_formula_sum   'B2 P1 Se1'
_cell_volume   50.23
_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  0.55  0.56  0.58  1.0
  B  B1  1  0.62  0.56  0.56  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.58  0.0  0.07  1.0

data_B2PSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   3.89
_cell_length_c   4.21
_cell_angle_alpha   99.88
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2PSe
_chemical_formula_sum   'B2 P1 Se1'
_cell_volume   50.23
_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  0.44  0.38  0.44  1.0
  B  B1  1  0.44  0.45  0.42  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.42  0.93  1.0

B B P Se
B2PSe crystallizes in the triclinic P1 space group. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one B(2) and two equivalent Se(1) atoms. The B(1)-B(2) bond length is 0.29 Å. There is one shorter (2.46 Å) and one longer (2.68 Å) B(1)-Se(1) bond length. In the second B site, B(2) is bonded in a single-bond geometry to one B(1) and two equivalent Se(1) atoms. There is one shorter (2.46 Å) and one longer (2.68 Å) B(2)-Se(1) bond length. P(1) is bonded in a 2-coordinate geometry to two equivalent Se(1) atoms. There is one shorter (1.70 Å) and one longer (2.24 Å) P(1)-Se(1) bond length. Se(1) is bonded in a 6-coordinate geometry to two equivalent B(1), two equivalent B(2), and two equivalent P(1) atoms.