data_Ca5Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   15.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Rh
_chemical_formula_sum   'Ca5 Rh1'
_cell_volume   202.03
_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  0.08  1.0
  Ca  Ca1  1  0.0  0.0  0.34  1.0
  Ca  Ca2  1  0.81  0.81  0.96  1.0
  Ca  Ca3  1  0.81  0.81  0.46  1.0
  Ca  Ca4  1  0.0  0.0  0.0  1.0
  Rh  Rh5  1  0.81  0.81  0.71  1.0

data_Ca5Rh
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   15.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca5Rh
_chemical_formula_sum   'Ca10 Rh2'
_cell_volume   404.05
_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
  Ca  Ca1  2  0.0  0.0  0.08  1.0
  Ca  Ca2  2  0.0  0.0  0.34  1.0
  Ca  Ca3  2  0.31  0.5  0.46  1.0
  Ca  Ca4  2  0.31  0.5  0.96  1.0
  Rh  Rh5  2  0.31  0.5  0.71  1.0

Ca Ca Ca Ca Ca Rh
Ca Ca Ca Ca Ca Rh 0 4 o o o 1 3 - - o 2 4 + + + 2 5 o o o 3 5 o o o 5 5 + o o 5 5 o + o 