data_CaHf2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   6.26
_cell_angle_alpha   95.21
_cell_angle_beta   95.21
_cell_angle_gamma   33.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Ti
_chemical_formula_sum   'Ca1 Hf2 Ti1'
_cell_volume   98.58
_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  0.54  0.0  0.59  1.0
  Hf  Hf1  1  0.56  0.0  0.86  1.0
  Hf  Hf2  1  0.09  0.0  0.65  1.0
  Ti  Ti3  1  0.9  0.0  0.48  1.0

data_CaHf2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.34
_cell_length_c   6.26
_cell_angle_alpha   95.21
_cell_angle_beta   90.0
_cell_angle_gamma   106.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Ti
_chemical_formula_sum   'Ca1 Hf2 Ti1'
_cell_volume   98.58
_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  0.41  1.0
  Hf  Hf1  1  0.0  0.44  0.14  1.0
  Hf  Hf2  1  0.0  0.91  0.35  1.0
  Ti  Ti3  1  0.0  0.1  0.52  1.0

Ca Hf Hf Ti