data_[Ho8Th2Sc12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.3356]
_cell_length_b [7.3356]
_cell_length_c [12.3802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ho4ThSc6]
_chemical_formula_sum '[Ho8 Th2 Sc12]'
_cell_volume [666.1867]
_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
[
  Ho  Ho0  8  0.1747  0.1747  0.9203  1
  Th  Th1  2  0.0000  0.0000  0.5000  1
  Sc  Sc2  8  0.2456  0.2456  0.6744  1
  Sc  Sc3  4  0.0000  0.5000  0.0000  1
]