data_BPbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPbSe2
_chemical_formula_sum   'B1 Pb1 Se2'
_cell_volume   91.06
_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  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.83  0.0  0.0  1.0
  Se  Se2  1  0.41  0.01  0.03  1.0
  Se  Se3  1  0.41  0.99  0.03  1.0

data_BPbSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   109.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPbSe2
_chemical_formula_sum   'B1 Pb1 Se2'
_cell_volume   91.06
_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  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.83  0.0  1.0
  Se  Se2  1  0.03  0.41  0.01  1.0
  Se  Se3  1  0.03  0.41  0.99  1.0

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