data_CaPb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   3.78
_cell_angle_alpha   106.05
_cell_angle_beta   106.05
_cell_angle_gamma   119.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPb2Au
_chemical_formula_sum   'Ca1 Pb2 Au1'
_cell_volume   114.37
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.59  0.78  0.58  1.0
  Pb  Pb3  1  0.59  0.22  0.58  1.0
  Au  Au0  1  0.25  0.0  0.0  1.0

data_CaPb2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   5.45
_cell_length_c   6.44
_cell_angle_alpha   114.3
_cell_angle_beta   106.05
_cell_angle_gamma   92.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPb2Au
_chemical_formula_sum   'Ca1 Pb2 Au1'
_cell_volume   114.37
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.36  0.78  0.37  1.0
  Pb  Pb2  1  0.8  0.22  0.81  1.0
  Au  Au3  1  0.0  0.0  0.25  1.0

Ca Pb Pb Au