data_[Ho8Th4Sc12]
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 [C2/m]
_cell_length_a [5.9461]
_cell_length_b [10.2872]
_cell_length_c [11.0769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3098]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ho2ThSc3]
_chemical_formula_sum '[Ho8 Th4 Sc12]'
_cell_volume [666.6141]
_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
[
  Ho  Ho0  4  0.0000  0.1659  0.5000  1
  Ho  Ho1  2  0.0000  0.0000  0.0000  1
  Ho  Ho2  2  0.0000  0.5000  0.5000  1
  Th  Th3  4  0.0000  0.3332  0.0000  1
  Sc  Sc4  8  0.2473  0.3306  0.7525  1
  Sc  Sc5  4  0.2445  0.5000  0.2475  1
]