data_[Y10Th2Sc2]
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 [7.0326]
_cell_length_b [10.0230]
_cell_length_c [6.7667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6655]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y5ThSc]
_chemical_formula_sum '[Y10 Th2 Sc2]'
_cell_volume [461.4278]
_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
[
  Y  Y0  8  0.1878  0.2755  0.2306  1
  Y  Y1  2  0.0000  0.5000  0.5000  1
  Th  Th2  2  0.0000  0.0000  0.5000  1
  Sc  Sc3  2  0.0000  0.0000  0.0000  1
]