data_Bi2PSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   4.63
_cell_angle_alpha   92.56
_cell_angle_beta   92.56
_cell_angle_gamma   35.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2PSe
_chemical_formula_sum   'Bi2 P1 Se1'
_cell_volume   111.32
_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  0.98  0.0  0.74  1.0
  Bi  Bi1  1  0.91  0.0  0.97  1.0
  P  P2  1  0.21  0.0  0.61  1.0
  Se  Se3  1  0.86  0.0  0.63  1.0

data_Bi2PSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   4.63
_cell_length_c   6.41
_cell_angle_alpha   92.56
_cell_angle_beta   107.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2PSe
_chemical_formula_sum   'Bi2 P1 Se1'
_cell_volume   111.32
_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  0.74  0.98  1.0
  Bi  Bi1  1  0.0  0.97  0.91  1.0
  P  P2  1  0.0  0.61  0.21  1.0
  Se  Se3  1  0.0  0.63  0.86  1.0

Bi Bi P Se