data_BiPb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   5.71
_cell_angle_alpha   113.54
_cell_angle_beta   113.54
_cell_angle_gamma   34.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiPb2Se
_chemical_formula_sum   'Bi1 Pb2 Se1'
_cell_volume   119.27
_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  0.07  0.0  0.92  1.0
  Pb  Pb1  1  0.76  0.0  0.15  1.0
  Pb  Pb2  1  0.86  0.0  0.55  1.0
  Se  Se3  1  0.97  0.0  0.35  1.0

data_BiPb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   5.71
_cell_length_c   6.41
_cell_angle_alpha   113.54
_cell_angle_beta   107.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiPb2Se
_chemical_formula_sum   'Bi1 Pb2 Se1'
_cell_volume   119.27
_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  0.92  0.07  1.0
  Pb  Pb1  1  0.0  0.15  0.76  1.0
  Pb  Pb2  1  0.0  0.55  0.86  1.0
  Se  Se3  1  0.0  0.35  0.97  1.0

Bi Pb Pb Se
Bi Pb Pb Se 0 2 - o o 1 3 o o o 2 3 o o o 