data_ZnPb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnPb2Se
_chemical_formula_sum   'Zn1 Pb2 Se1'
_cell_volume   102.84
_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  0.49  0.0  0.91  1.0
  Pb  Pb1  1  0.49  0.0  0.62  1.0
  Se  Se2  1  0.0  0.0  0.77  1.0

data_ZnPb2Se
_symmetry_space_group_name_H-M   P2
_cell_length_a   3.7
_cell_length_b   7.53
_cell_length_c   3.7
_cell_angle_alpha   90.0
_cell_angle_beta   95.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   ZnPb2Se
_chemical_formula_sum   'Zn1 Pb2 Se1'
_cell_volume   102.84
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.5  0.09  0.0  1.0
  Pb  Pb2  1  0.5  0.38  0.0  1.0
  Se  Se3  1  0.0  0.23  0.0  1.0

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