data_CaHf5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19
_cell_length_b   7.19
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   142.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf5
_chemical_formula_sum   'Ca1 Hf5'
_cell_volume   143.42
_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  0.3  0.55  0.29  1.0
  Hf  Hf2  1  0.3  0.63  0.0  1.0
  Hf  Hf3  1  0.3  0.0  0.29  1.0
  Hf  Hf4  1  0.3  0.37  0.0  1.0
  Hf  Hf5  1  0.3  0.45  0.29  1.0

data_CaHf5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   7.19
_cell_angle_alpha   108.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf5
_chemical_formula_sum   'Ca1 Hf5'
_cell_volume   143.42
_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  0.0  0.63  0.93  1.0
  Hf  Hf2  1  0.0  0.37  0.66  1.0
  Hf  Hf3  1  0.29  0.0  0.3  1.0
  Hf  Hf4  1  0.29  0.45  0.74  1.0
  Hf  Hf5  1  0.29  0.55  0.85  1.0

Ca Hf Hf Hf Hf Hf