data_CaRu2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   3.98
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRu2Rh
_chemical_formula_sum   'Ca1 Ru2 Rh1'
_cell_volume   69.11
_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
  Ru  Ru2  1  0.39  0.99  0.37  1.0
  Ru  Ru3  1  0.39  0.99  0.9  1.0
  Rh  Rh1  1  0.0  0.0  0.14  1.0

data_CaRu2Rh
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.77
_cell_length_b   3.98
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaRu2Rh
_chemical_formula_sum   'Ca1 Ru2 Rh1'
_cell_volume   69.11
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ru  Ru1  1  0.39  0.0  0.37  1.0
  Ru  Ru2  1  0.39  0.0  0.9  1.0
  Rh  Rh3  1  0.0  0.0  0.14  1.0

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