data_ZnPb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   3.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnPb2Se
_chemical_formula_sum   'Zn1 Pb2 Se1'
_cell_volume   103.12
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.78  0.93  0.87  1.0
  Pb  Pb1  1  0.78  0.07  0.87  1.0
  Se  Se2  1  0.56  0.0  0.0  1.0

data_ZnPb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   94.83
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnPb2Se
_chemical_formula_sum   'Zn1 Pb2 Se1'
_cell_volume   103.12
_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
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.87  0.78  0.07  1.0
  Pb  Pb2  1  0.87  0.78  0.93  1.0
  Se  Se3  1  0.0  0.56  0.0  1.0

Zn Pb Pb Se