data_SbPb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   6.6
_cell_angle_alpha   140.2
_cell_angle_beta   140.2
_cell_angle_gamma   57.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbPb2Se
_chemical_formula_sum   'Sb1 Pb2 Se1'
_cell_volume   116.84
_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
  Sb  Sb2  1  0.0  0.25  0.89  1.0
  Pb  Pb0  1  0.25  0.0  0.89  1.0
  Pb  Pb1  1  0.0  0.0  0.79  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_SbPb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   6.6
_cell_angle_alpha   109.9
_cell_angle_beta   109.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbPb2Se
_chemical_formula_sum   'Sb1 Pb2 Se1'
_cell_volume   116.84
_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
  Sb  Sb0  1  0.35  0.25  0.35  1.0
  Pb  Pb1  1  0.11  0.0  0.35  1.0
  Pb  Pb2  1  0.21  0.0  0.21  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Sb Pb Pb Se
Sb Pb Pb Se 0 2 o o o 1 2 o o o 2 3 o o + 