data_[Th2Sc6In8]
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 [Pmma]
_cell_length_a [10.3801]
_cell_length_b [6.9243]
_cell_length_c [5.4355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [ThSc3In4]
_chemical_formula_sum '[Th2 Sc6 In8]'
_cell_volume [390.6763]
_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
[
  Th  Th0  2  0.0000  0.5000  0.0000  1
  Sc  Sc1  2  0.0000  0.0000  0.0000  1
  Sc  Sc2  2  0.2500  0.0000  0.6305  1
  Sc  Sc3  2  0.2500  0.5000  0.5953  1
  In  In4  4  0.0000  0.2284  0.5000  1
  In  In5  4  0.2500  0.2291  0.1225  1
]