data_[Sc6Tl6]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3265]
_cell_length_b [4.7202]
_cell_length_c [6.1919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScTl]
_chemical_formula_sum '[Sc6 Tl6]'
_cell_volume [293.0842]
_cell_formula_units_Z [6]
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  4  0.1610  0.5000  0.8052  1.0
  Sc  Sc1  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.1665  0.5000  0.2979  1.0
  Tl  Tl3  2  0.0000  0.0000  0.5000  1.0
]