data_[Ca6Cu45Rh6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.6064]
_cell_length_b [8.6064]
_cell_length_c [12.5087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2Cu15Rh2]
_chemical_formula_sum '[Ca6 Cu45 Rh6]'
_cell_volume [802.3886]
_cell_formula_units_Z [3]
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  0.3403  1.0
  Cu  Cu1  18  0.0000  0.2925  0.0000  1.0
  Cu  Cu2  18  0.0000  0.5000  0.8483  1.0
  Cu  Cu3  9  0.0000  0.5000  0.5000  1.0
  Rh  Rh4  6  0.0000  0.0000  0.1030  1.0
]