data_CaAl2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   122.01
_cell_angle_beta   122.01
_cell_angle_gamma   86.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Rh
_chemical_formula_sum   'Ca1 Al2 Rh1'
_cell_volume   70.8
_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  Ca2  1  0.0  0.0  0.42  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.28  0.0  0.71  1.0
  Rh  Rh3  1  0.0  0.28  0.71  1.0

data_CaAl2Rh
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.69
_cell_angle_alpha   119.0
_cell_angle_beta   119.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Rh
_chemical_formula_sum   'Ca1 Al2 Rh1'
_cell_volume   70.8
_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  0.42  0.42  0.42  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.71  0.43  0.43  1.0
  Rh  Rh3  1  0.43  0.71  0.43  1.0

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