data_As2PbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   131.89
_cell_angle_beta   131.89
_cell_angle_gamma   70.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2PbSe
_chemical_formula_sum   'As2 Pb1 Se1'
_cell_volume   92.1
_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  0.0  0.26  0.26  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.26  0.0  0.26  1.0
  Se  Se3  1  0.0  0.0  0.52  1.0

data_As2PbSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   5.54
_cell_angle_alpha   114.05
_cell_angle_beta   114.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2PbSe
_chemical_formula_sum   'As2 Pb1 Se1'
_cell_volume   92.1
_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  0.0  0.0  0.0  1.0
  As  As1  1  0.01  0.26  0.01  1.0
  Pb  Pb2  1  0.26  0.01  0.01  1.0
  Se  Se3  1  0.52  0.52  0.52  1.0

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