data_[Ca2B8Rh12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  B  2.0400  0.8500  0.4100
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.7075]
_cell_length_b [5.7075]
_cell_length_c [8.1960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ca(B2Rh3)2]
_chemical_formula_sum '[Ca2 B8 Rh12]'
_cell_volume [266.9918]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  B  B1  8  0.1551  0.8449  0.5744  1
  Rh  Rh2  8  0.1783  0.1783  0.7095  1
  Rh  Rh3  4  0.0000  0.5000  0.0000  1
]