data_Bi2PSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76
_cell_length_b   7.76
_cell_length_c   7.76
_cell_angle_alpha   151.57
_cell_angle_beta   150.99
_cell_angle_gamma   41.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2PSe
_chemical_formula_sum   'Bi2 P1 Se1'
_cell_volume   107.7
_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
  Bi  Bi0  1  0.0  0.0  0.35  1.0
  Bi  Bi1  1  0.91  0.0  0.44  1.0
  P  P2  1  0.0  0.0  0.67  1.0
  Se  Se3  1  0.0  0.94  0.08  1.0

data_Bi2PSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   3.89
_cell_length_c   7.76
_cell_angle_alpha   104.51
_cell_angle_beta   104.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2PSe
_chemical_formula_sum   'Bi2 P1 Se1'
_cell_volume   107.7
_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
  Bi  Bi0  1  0.0  0.35  0.35  1.0
  Bi  Bi1  1  0.0  0.44  0.53  1.0
  P  P2  1  0.0  0.67  0.67  1.0
  Se  Se3  1  0.06  0.14  0.14  1.0

Bi Bi P Se
Bi Bi P Se 0 1 - o o 0 3 o - o 1 2 + o o 