data_[Ho9Th3Sc18]
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 [R32]
_cell_length_a [9.2426]
_cell_length_b [9.2426]
_cell_length_c [11.3934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Ho3ThSc6]
_chemical_formula_sum '[Ho9 Th3 Sc18]'
_cell_volume [842.8832]
_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
[
  Ho  Ho0  6  0.0000  0.0000  0.2574  1
  Ho  Ho1  3  0.0000  0.0000  0.5000  1
  Th  Th2  3  0.0000  0.0000  0.0000  1
  Sc  Sc3  9  -0.0000  0.3343  0.0000  1
  Sc  Sc4  9  0.0000  0.6656  0.5000  1
]