data_In2PbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   139.7
_cell_angle_beta   139.7
_cell_angle_gamma   58.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2PbSe
_chemical_formula_sum   'In2 Pb1 Se1'
_cell_volume   112.87
_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
  In  In0  1  0.23  0.0  0.83  1.0
  In  In1  1  0.0  0.23  0.83  1.0
  Pb  Pb2  1  0.0  0.0  0.66  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_In2PbSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   119.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   In2PbSe
_chemical_formula_sum   'In4 Pb2 Se2'
_cell_volume   225.74
_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
  In  In0  4  0.12  0.12  0.4  1.0
  Pb  Pb1  2  0.0  0.0  0.34  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

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