data_[Y6Th2Sc1]
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 [P-6m2]
_cell_length_a [3.5569]
_cell_length_b [3.5569]
_cell_length_c [26.0875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Y6Th2Sc]
_chemical_formula_sum '[Y6 Th2 Sc1]'
_cell_volume [285.8304]
_cell_formula_units_Z [1]
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  2  0.0000  0.0000  0.2133  1
  Y  Y1  2  0.0000  0.0000  0.4359  1
  Y  Y2  2  0.3333  0.6667  0.8978  1
  Th  Th3  2  0.3333  0.6667  0.3267  1
  Sc  Sc4  1  0.0000  0.0000  0.0000  1
]