data_As2PbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   6.45
_cell_angle_alpha   142.79
_cell_angle_beta   142.79
_cell_angle_gamma   53.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2PbSe
_chemical_formula_sum   'As2 Pb1 Se1'
_cell_volume   97.33
_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  0.06  0.0  0.88  1.0
  As  As1  1  0.0  0.06  0.88  1.0
  Pb  Pb2  1  0.0  0.0  0.75  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_As2PbSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   116.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   As2PbSe
_chemical_formula_sum   'As4 Pb2 Se2'
_cell_volume   194.65
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.35  0.47  0.82  1.0
  Pb  Pb1  2  0.25  0.5  0.75  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

As As Pb Se