data_[Y48Th4Sc8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  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 [6.7956]
_cell_length_b [10.8520]
_cell_length_c [25.8170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y12ThSc2]
_chemical_formula_sum '[Y48 Th4 Sc8]'
_cell_volume [1901.6040]
_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
[
  Y  Y0  8  0.0133  0.2490  0.0708  1
  Y  Y1  8  0.1472  0.1694  0.4466  1
  Y  Y2  8  0.1864  0.1755  0.6664  1
  Y  Y3  8  0.2109  0.2616  0.7971  1
  Y  Y4  4  0.1559  0.5000  0.4450  1
  Y  Y5  4  0.1992  0.5000  0.6538  1
  Y  Y6  4  0.2259  0.5000  0.8725  1
  Y  Y7  4  0.2274  0.0000  0.8669  1
  Th  Th8  4  0.2484  0.5000  0.0016  1
  Sc  Sc9  4  0.0341  0.0000  0.2418  1
  Sc  Sc10  4  0.0562  0.5000  0.2449  1
]