data_CaHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.7
_cell_length_b   4.69
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2
_chemical_formula_sum   'Ca4 Hf8'
_cell_volume   310.51
_cell_formula_units_Z   4
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  0.18  0.17  0.77  1.0
  Ca  Ca1  1  0.88  0.51  0.83  1.0
  Ca  Ca2  1  0.83  0.17  0.06  1.0
  Ca  Ca3  1  0.52  0.51  0.11  1.0
  Hf  Hf4  1  0.85  0.17  0.66  1.0
  Hf  Hf5  1  0.5  0.51  0.6  1.0
  Hf  Hf6  1  0.2  0.17  0.29  1.0
  Hf  Hf7  1  0.85  0.51  0.23  1.0
  Hf  Hf8  1  0.66  0.17  0.74  1.0
  Hf  Hf9  1  0.69  0.51  0.8  1.0
  Hf  Hf10  1  0.01  0.17  0.09  1.0
  Hf  Hf11  1  0.04  0.51  0.15  1.0

data_CaHf2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.69
_cell_length_b   6.7
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaHf2
_chemical_formula_sum   'Ca4 Hf8'
_cell_volume   310.51
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.33  0.33  0.83  1.0
  Ca  Ca1  2  0.33  0.98  0.11  1.0
  Hf  Hf2  2  0.33  0.16  0.15  1.0
  Hf  Hf3  2  0.33  0.35  0.34  1.0
  Hf  Hf4  2  0.33  0.81  0.8  1.0
  Hf  Hf5  2  0.33  1.0  0.71  1.0

Ca Ca Ca Ca Hf Hf Hf Hf Hf Hf Hf Hf
Ca Ca Ca Ca Hf Hf Hf Hf Hf Hf Hf Hf 0 4 - o o 0 1 - o o 1 9 o o o 2 10 + o o 2 3 o o o 3 7 o o o 4 8 o o o 5 8 o o o 5 9 o o o 6 11 o o o 6 10 o o o 7 11 + o o 8 9 o o o 10 11 o o o 