data_Pb2AuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   3.67
_cell_angle_alpha   95.75
_cell_angle_beta   95.75
_cell_angle_gamma   94.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb2AuSe
_chemical_formula_sum   'Pb2 Au1 Se1'
_cell_volume   103.03
_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
  Pb  Pb1  1  0.54  0.96  0.82  1.0
  Pb  Pb2  1  0.54  0.04  0.82  1.0
  Au  Au0  1  0.62  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Pb2AuSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   94.42
_cell_angle_beta   95.75
_cell_angle_gamma   95.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb2AuSe
_chemical_formula_sum   'Pb2 Au1 Se1'
_cell_volume   103.03
_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
  Pb  Pb0  1  0.82  0.54  0.04  1.0
  Pb  Pb1  1  0.82  0.54  0.96  1.0
  Au  Au2  1  0.0  0.62  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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