data_[Sc12Tl10Sn2]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1052]
_cell_length_b [10.5300]
_cell_length_c [9.5445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9908]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6Tl5Sn]
_chemical_formula_sum '[Sc12 Tl10 Sn2]'
_cell_volume [600.2104]
_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  0.2471  0.1647  0.2471  1.0
  Sc  Sc1  4  0.2463  0.0000  0.7523  1.0
  Tl  Tl2  4  0.0000  0.1674  0.5000  1.0
  Tl  Tl3  4  0.0000  0.3336  0.0000  1.0
  Tl  Tl4  2  0.0000  0.5000  0.5000  1.0
  Sn  Sn5  2  0.0000  0.0000  0.0000  1.0
]