data_[Ca6Si42Rh18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [7.6222]
_cell_length_b [7.6222]
_cell_length_c [20.0812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [CaSi7Rh3]
_chemical_formula_sum '[Ca6 Si42 Rh18]'
_cell_volume [1010.3762]
_cell_formula_units_Z [6]
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  6  0.0000  -0.0000  0.0000  1
  Si  Si1  36  0.0125  0.2034  0.6370  1
  Si  Si2  6  0.0000  0.0000  0.2500  1
  Rh  Rh3  18  0.0000  0.3196  0.7500  1
]