data_CaTaRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaRh2
_chemical_formula_sum   'Ca1 Ta1 Rh2'
_cell_volume   81.36
_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  0.07  1.0
  Ta  Ta3  1  0.78  0.78  0.55  1.0
  Rh  Rh1  1  0.78  0.78  0.17  1.0
  Rh  Rh2  1  0.0  0.0  0.89  1.0

data_CaTaRh2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTaRh2
_chemical_formula_sum   'Ca2 Ta2 Rh4'
_cell_volume   162.72
_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  0.07  1.0
  Ta  Ta1  2  0.28  0.5  0.55  1.0
  Rh  Rh2  2  0.0  0.0  0.89  1.0
  Rh  Rh3  2  0.28  0.5  0.17  1.0

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