data_[Ca8Rh12]
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 [Cmce]
_cell_length_a [5.3638]
_cell_length_b [9.9441]
_cell_length_c [7.7825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca2Rh3]
_chemical_formula_sum '[Ca8 Rh12]'
_cell_volume [415.0990]
_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  0.0000  0.1551  0.8995  1
  Rh  Rh1  8  0.2500  0.0949  0.2500  1
  Rh  Rh2  4  0.0000  0.0000  0.5000  1
]