data_Ca2Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.27
_cell_length_b   9.06
_cell_length_c   3.37
_cell_angle_alpha   82.94
_cell_angle_beta   75.9
_cell_angle_gamma   21.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Hf
_chemical_formula_sum   'Ca2 Hf1'
_cell_volume   94.61
_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  0.94  0.76  0.58  1.0
  Ca  Ca1  1  0.94  0.76  0.11  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0

data_Ca2Hf
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   3.37
_cell_length_c   9.06
_cell_angle_alpha   97.06
_cell_angle_beta   97.06
_cell_angle_gamma   109.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Hf
_chemical_formula_sum   'Ca2 Hf1'
_cell_volume   94.61
_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  0.76  0.28  0.7  1.0
  Ca  Ca1  1  0.76  0.81  0.7  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0

Ca Ca Hf
Ca Ca Hf 0 1 o o o 0 1 o o + 0 2 + + + 0 2 + + o 1 2 + + o 2 2 + - o 2 2 o o + 