data_BiP2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   4.25
_cell_angle_alpha   94.12
_cell_angle_beta   94.12
_cell_angle_gamma   43.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiP2Se
_chemical_formula_sum   'Bi1 P2 Se1'
_cell_volume   96.57
_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  0.39  0.0  0.1  1.0
  P  P1  1  0.37  0.0  0.48  1.0
  P  P2  1  0.18  0.0  0.69  1.0
  Se  Se3  1  0.13  0.0  0.32  1.0

data_BiP2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.25
_cell_length_c   5.78
_cell_angle_alpha   94.12
_cell_angle_beta   111.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiP2Se
_chemical_formula_sum   'Bi1 P2 Se1'
_cell_volume   96.57
_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  0.1  0.39  1.0
  P  P1  1  0.0  0.48  0.37  1.0
  P  P2  1  0.0  0.69  0.18  1.0
  Se  Se3  1  0.0  0.32  0.13  1.0

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