data_[Ca6Sc3H36Rh9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  H  2.2000  0.2500  0.0000
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.5783]
_cell_length_b [6.5783]
_cell_length_c [13.6444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2Sc(H4Rh)3]
_chemical_formula_sum '[Ca6 Sc3 H36 Rh9]'
_cell_volume [511.3515]
_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  0.3769  1.0
  Sc  Sc1  3  0.0000  0.0000  0.0000  1.0
  H  H2  18  0.0134  0.5067  0.3770  1.0
  H  H3  18  0.0561  0.5280  0.8234  1.0
  Rh  Rh4  9  0.0000  0.5000  0.5000  1.0
]