data_InPb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   139.26
_cell_angle_beta   139.26
_cell_angle_gamma   58.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InPb2Se
_chemical_formula_sum   'In1 Pb2 Se1'
_cell_volume   115.31
_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
  In  In0  1  0.26  0.0  0.82  1.0
  Pb  Pb1  1  0.0  0.0  0.65  1.0
  Pb  Pb2  1  0.0  0.26  0.82  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_InPb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   6.49
_cell_angle_alpha   110.37
_cell_angle_beta   110.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InPb2Se
_chemical_formula_sum   'In1 Pb2 Se1'
_cell_volume   115.31
_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
  In  In0  1  0.18  0.0  0.43  1.0
  Pb  Pb1  1  0.35  0.0  0.35  1.0
  Pb  Pb2  1  0.43  0.26  0.43  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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