data_[Sc4Tl2In2]
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 [Imm2]
_cell_length_a [3.6214]
_cell_length_b [4.8918]
_cell_length_c [10.7708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Sc2TlIn]
_chemical_formula_sum '[Sc4 Tl2 In2]'
_cell_volume [190.8058]
_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  2  0.0000  0.0000  0.0007  1.0
  Sc  Sc1  2  0.0000  0.5000  0.7512  1.0
  Tl  Tl2  2  0.0000  0.0000  0.5040  1.0
  In  In3  2  0.0000  0.5000  0.2440  1.0
]