data_CaHfPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   5.44
_cell_angle_alpha   94.66
_cell_angle_beta   94.66
_cell_angle_gamma   31.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfPb2
_chemical_formula_sum   'Ca1 Hf1 Pb2'
_cell_volume   109.25
_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  0.82  0.0  0.46  1.0
  Hf  Hf1  1  0.68  0.0  0.33  1.0
  Pb  Pb2  1  0.47  0.0  0.13  1.0
  Pb  Pb3  1  0.93  0.0  0.62  1.0

data_CaHfPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   5.44
_cell_length_c   6.24
_cell_angle_alpha   94.66
_cell_angle_beta   105.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfPb2
_chemical_formula_sum   'Ca1 Hf1 Pb2'
_cell_volume   109.25
_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  0.46  0.82  1.0
  Hf  Hf1  1  0.0  0.33  0.68  1.0
  Pb  Pb2  1  0.0  0.13  0.47  1.0
  Pb  Pb3  1  0.0  0.62  0.93  1.0

Ca Hf Pb Pb
Ca Hf Pb Pb 0 1 o o o 0 3 o o o 1 2 o o o 