data_Cd2PbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   142.93
_cell_angle_beta   129.33
_cell_angle_gamma   64.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2PbSe
_chemical_formula_sum   'Cd2 Pb1 Se1'
_cell_volume   103.66
_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  0.93  0.0  0.25  1.0
  Cd  Cd1  1  0.0  0.0  0.86  1.0
  Pb  Pb2  1  0.93  0.0  0.89  1.0
  Se  Se3  1  0.0  0.0  0.43  1.0

data_Cd2PbSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   5.21
_cell_length_c   6.08
_cell_angle_alpha   115.34
_cell_angle_beta   108.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2PbSe
_chemical_formula_sum   'Cd2 Pb1 Se1'
_cell_volume   103.66
_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  0.14  0.14  0.14  1.0
  Cd  Cd1  1  0.68  0.75  0.68  1.0
  Pb  Pb2  1  0.04  0.11  0.04  1.0
  Se  Se3  1  0.57  0.57  0.57  1.0

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