data_CaHf2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   3.07
_cell_angle_alpha   102.47
_cell_angle_beta   102.47
_cell_angle_gamma   118.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Ir
_chemical_formula_sum   'Ca1 Hf2 Ir1'
_cell_volume   82.47
_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  0.84  0.49  0.39  1.0
  Hf  Hf2  1  0.84  0.51  0.39  1.0
  Ir  Ir3  1  0.97  0.0  0.0  1.0

data_CaHf2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.42
_cell_length_c   5.8
_cell_angle_alpha   116.09
_cell_angle_beta   102.47
_cell_angle_gamma   95.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Ir
_chemical_formula_sum   'Ca1 Hf2 Ir1'
_cell_volume   82.47
_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  0.88  0.49  0.33  1.0
  Hf  Hf2  1  0.9  0.51  0.35  1.0
  Ir  Ir3  1  0.0  0.0  0.97  1.0

Ca Hf Hf Ir