data_Sb2PbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.82
_cell_angle_alpha   116.17
_cell_angle_beta   116.17
_cell_angle_gamma   38.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2PbSe
_chemical_formula_sum   'Sb2 Pb1 Se1'
_cell_volume   115.87
_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  Sb1  1  0.25  0.0  0.93  1.0
  Sb  Sb2  1  0.68  0.0  0.9  1.0
  Pb  Pb0  1  0.01  0.0  0.57  1.0
  Se  Se3  1  0.51  0.0  0.46  1.0

data_Sb2PbSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   5.82
_cell_length_c   5.99
_cell_angle_alpha   116.17
_cell_angle_beta   109.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2PbSe
_chemical_formula_sum   'Sb2 Pb1 Se1'
_cell_volume   115.87
_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  0.0  0.9  0.68  1.0
  Sb  Sb1  1  0.0  0.93  0.25  1.0
  Pb  Pb2  1  0.0  0.57  0.01  1.0
  Se  Se3  1  0.0  0.46  0.51  1.0

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