data_CaHf2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   5.16
_cell_angle_alpha   114.04
_cell_angle_beta   114.04
_cell_angle_gamma   31.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Rh
_chemical_formula_sum   'Ca1 Hf2 Rh1'
_cell_volume   88.86
_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  0.85  0.0  0.26  1.0
  Hf  Hf2  1  0.52  0.0  0.41  1.0
  Rh  Rh3  1  0.69  0.0  0.34  1.0

data_CaHf2Rh
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.16
_cell_length_c   6.01
_cell_angle_alpha   114.04
_cell_angle_beta   105.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Rh
_chemical_formula_sum   'Ca1 Hf2 Rh1'
_cell_volume   88.86
_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  0.26  0.85  1.0
  Hf  Hf2  1  0.0  0.41  0.52  1.0
  Rh  Rh3  1  0.0  0.34  0.69  1.0

Ca Hf Hf Rh
Ca Hf Hf Rh 0 1 - o o 1 3 o o o 2 3 o o o 