data_CaHfTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   6.26
_cell_angle_alpha   94.81
_cell_angle_beta   94.81
_cell_angle_gamma   34.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfTi2
_chemical_formula_sum   'Ca1 Hf1 Ti2'
_cell_volume   91.9
_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  0.59  0.0  0.06  1.0
  Hf  Hf1  1  0.12  0.0  0.07  1.0
  Ti  Ti2  1  0.02  0.0  0.03  1.0
  Ti  Ti3  1  0.08  0.0  0.18  1.0

data_CaHfTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   5.11
_cell_length_c   6.26
_cell_angle_alpha   94.81
_cell_angle_beta   90.0
_cell_angle_gamma   107.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfTi2
_chemical_formula_sum   'Ca1 Hf1 Ti2'
_cell_volume   91.9
_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  0.41  0.94  1.0
  Hf  Hf1  1  0.0  0.88  0.93  1.0
  Ti  Ti2  1  0.0  0.92  0.82  1.0
  Ti  Ti3  1  0.0  0.98  0.97  1.0

Ca Hf Ti Ti
Ca Hf Ti Ti 0 3 o o o 0 3 + o o 0 1 o o o 0 1 + o o 0 2 + o o 1 2 o o o 1 3 o o o 