data_AsPtPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   131.88
_cell_angle_beta   131.88
_cell_angle_gamma   70.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsPtPb2
_chemical_formula_sum   'As1 Pt1 Pb2'
_cell_volume   93.2
_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
  Pt  Pt3  1  0.0  0.27  0.27  1.0
  Pb  Pb1  1  0.27  0.0  0.27  1.0
  Pb  Pb2  1  0.0  0.0  0.54  1.0

data_AsPtPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   5.56
_cell_angle_alpha   114.06
_cell_angle_beta   114.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsPtPb2
_chemical_formula_sum   'As1 Pt1 Pb2'
_cell_volume   93.2
_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
  Pt  Pt1  1  0.0  0.27  0.0  1.0
  Pb  Pb2  1  0.27  0.0  0.0  1.0
  Pb  Pb3  1  0.54  0.54  0.54  1.0

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