data_[Ca12Al12Rh8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0156]
_cell_length_b [15.0727]
_cell_length_c [5.8956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3Al3Rh2]
_chemical_formula_sum '[Ca12 Al12 Rh8]'
_cell_volume [712.2889]
_cell_formula_units_Z [4]
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  8  0.0401  0.6099  0.6053  1
  Ca  Ca1  4  0.1920  0.7500  0.1139  1
  Al  Al2  8  0.1664  0.5362  0.1115  1
  Al  Al3  4  0.1563  0.2500  0.0818  1
  Rh  Rh4  8  0.1233  0.0995  0.8823  1
]