data_CaIrRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   4.62
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   100.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIrRh2
_chemical_formula_sum   'Ca1 Ir1 Rh2'
_cell_volume   67.94
_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
  Ir  Ir1  1  0.96  0.0  0.59  1.0
  Rh  Rh2  1  0.28  0.31  0.71  1.0
  Rh  Rh3  1  0.64  0.31  0.47  1.0

data_CaIrRh2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.62
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   100.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIrRh2
_chemical_formula_sum   'Ca1 Ir1 Rh2'
_cell_volume   67.94
_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
  Ir  Ir1  1  0.96  0.0  0.59  1.0
  Rh  Rh2  1  0.28  0.31  0.71  1.0
  Rh  Rh3  1  0.64  0.31  0.47  1.0

Ca Ir Rh Rh
Ca Ir Rh Rh 0 1 - o - 0 2 o o - 1 3 o o o 1 2 + o o 2 3 - o o 2 3 o o o 