data_CdPbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   7.1
_cell_angle_alpha   107.09
_cell_angle_beta   107.09
_cell_angle_gamma   55.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdPbSe2
_chemical_formula_sum   'Cd1 Pb1 Se2'
_cell_volume   99.86
_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
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.57  0.0  0.35  1.0
  Se  Se2  1  0.1  0.0  0.52  1.0
  Se  Se3  1  0.04  0.0  0.17  1.0

data_CdPbSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   4.24
_cell_length_c   7.1
_cell_angle_alpha   107.09
_cell_angle_beta   90.0
_cell_angle_gamma   117.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdPbSe2
_chemical_formula_sum   'Cd1 Pb1 Se2'
_cell_volume   99.86
_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
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.43  0.65  1.0
  Se  Se2  1  0.0  0.9  0.48  1.0
  Se  Se3  1  0.0  0.96  0.83  1.0

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