data_[Sc14Tl6In2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.5012]
_cell_length_b [9.2929]
_cell_length_c [10.8380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc7Tl3In]
_chemical_formula_sum '[Sc14 Tl6 In2]'
_cell_volume [554.0636]
_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
[
  Sc  Sc0  8  0.0000  0.3224  0.2757  1
  Sc  Sc1  4  0.0000  0.1864  0.0000  1
  Sc  Sc2  2  0.0000  0.0000  0.5000  1
  Tl  Tl3  4  0.0000  0.0000  0.2287  1
  Tl  Tl4  2  0.0000  0.5000  0.5000  1
  In  In5  2  0.0000  0.5000  0.0000  1
]