data_[Ca12Rh8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4107]
_cell_length_b [6.0526]
_cell_length_c [7.8980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3Rh2]
_chemical_formula_sum '[Ca12 Rh8]'
_cell_volume [506.4362]
_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  0.2201  0.9327  0.8174  1
  Ca  Ca1  4  0.0000  0.3632  0.7500  1
  Rh  Rh2  8  0.0422  0.1640  0.4408  1
]