data_CaHfCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.2
_cell_length_c   6.69
_cell_angle_alpha   90.0
_cell_angle_beta   91.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfCo2
_chemical_formula_sum   'Ca1 Hf1 Co2'
_cell_volume   68.05
_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
  Hf  Hf3  1  0.94  0.0  0.34  1.0
  Co  Co1  1  0.56  0.6  0.96  1.0
  Co  Co2  1  0.5  0.6  0.73  1.0

data_CaHfCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   3.2
_cell_length_c   6.69
_cell_angle_alpha   90.0
_cell_angle_beta   91.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfCo2
_chemical_formula_sum   'Ca1 Hf1 Co2'
_cell_volume   68.05
_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
  Hf  Hf1  1  0.94  0.0  0.34  1.0
  Co  Co2  1  0.5  0.6  0.73  1.0
  Co  Co3  1  0.56  0.6  0.96  1.0

Ca Hf Co Co
Ca Hf Co Co 0 2 - - - 0 2 - o - 0 2 o - - 0 1 - o o 2 3 o o o 