data_CaHf2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   4.91
_cell_angle_alpha   114.22
_cell_angle_beta   114.22
_cell_angle_gamma   34.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Ir
_chemical_formula_sum   'Ca1 Hf2 Ir1'
_cell_volume   88.89
_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  0.34  0.0  0.32  1.0
  Hf  Hf1  1  0.38  0.0  0.06  1.0
  Hf  Hf2  1  0.8  0.0  0.17  1.0
  Ir  Ir3  1  0.9  0.0  0.12  1.0

data_CaHf2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   4.91
_cell_length_c   5.98
_cell_angle_alpha   114.22
_cell_angle_beta   107.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Ir
_chemical_formula_sum   'Ca1 Hf2 Ir1'
_cell_volume   88.89
_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  0.32  0.34  1.0
  Hf  Hf1  1  0.0  0.06  0.38  1.0
  Hf  Hf2  1  0.0  0.17  0.8  1.0
  Ir  Ir3  1  0.0  0.12  0.9  1.0

Ca Hf Hf Ir