data_CaIr2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.44
_cell_length_b   9.44
_cell_length_c   9.44
_cell_angle_alpha   17.39
_cell_angle_beta   17.39
_cell_angle_gamma   17.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIr2Rh
_chemical_formula_sum   'Ca1 Ir2 Rh1'
_cell_volume   65.47
_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
  Ir  Ir1  1  0.0  0.0  0.06  1.0
  Ir  Ir2  1  0.0  0.0  0.81  1.0
  Rh  Rh3  1  0.0  0.0  0.94  1.0

data_CaIr2Rh
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.94
_cell_length_b   2.85
_cell_length_c   9.44
_cell_angle_alpha   90.0
_cell_angle_beta   100.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaIr2Rh
_chemical_formula_sum   'Ca2 Ir4 Rh2'
_cell_volume   130.95
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  -0.0  0.0  0.19  1.0
  Ir  Ir2  2  0.0  0.0  0.94  1.0
  Rh  Rh3  2  0.0  0.0  0.06  1.0

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