data_As2PbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   4.39
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2PbSe
_chemical_formula_sum   'As2 Pb1 Se1'
_cell_volume   96.61
_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
  As  As0  1  0.8  0.2  0.21  1.0
  As  As1  1  0.8  0.2  0.9  1.0
  Pb  Pb2  1  0.0  0.0  0.06  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_As2PbSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   4.39
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2PbSe
_chemical_formula_sum   'As2 Pb1 Se1'
_cell_volume   96.61
_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
  As  As0  1  0.8  0.2  0.21  1.0
  As  As1  1  0.8  0.2  0.9  1.0
  Pb  Pb2  1  0.0  0.0  0.06  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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