data_[Ca8Sc8Rh8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.2547]
_cell_length_b [4.6299]
_cell_length_c [7.3031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaScRh]
_chemical_formula_sum '[Ca8 Sc8 Rh8]'
_cell_volume [650.7641]
_cell_formula_units_Z [8]
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  4  0.0767  0.0000  0.3174  1
  Ca  Ca1  4  0.0833  0.5000  0.8425  1
  Sc  Sc2  4  0.2115  0.0000  0.6168  1
  Sc  Sc3  4  0.2362  0.0000  0.1318  1
  Rh  Rh4  4  0.1620  0.5000  0.5235  1
  Rh  Rh5  4  0.1757  0.5000  0.1579  1
]