data_[Th2Sc6In1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [9.1213]
_cell_length_b [9.1213]
_cell_length_c [3.2133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Th2Sc6In]
_chemical_formula_sum '[Th2 Sc6 In1]'
_cell_volume [231.5254]
_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
[
  Th  Th0  2  0.3333  0.6667  0.0000  1
  Sc  Sc1  6  0.0000  0.3267  0.5000  1
  In  In2  1  0.0000  0.0000  0.0000  1
]