data_BPbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   115.34
_cell_angle_beta   115.34
_cell_angle_gamma   98.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPbSe2
_chemical_formula_sum   'B1 Pb1 Se2'
_cell_volume   87.25
_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  0.0  0.2  1.0
  Se  Se2  1  0.0  0.61  0.6  1.0
  Se  Se3  1  0.61  0.0  0.6  1.0

data_BPbSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.39
_cell_length_b   7.39
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   130.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BPbSe2
_chemical_formula_sum   'B2 Pb2 Se4'
_cell_volume   174.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Pb  Pb1  2  0.3  0.5  0.8  1.0
  Se  Se2  4  0.21  0.19  0.4  1.0

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