data_[Sc22Tl18Hg8]
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
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [14.7709]
_cell_length_b [22.0648]
_cell_length_c [3.4317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Sc11Tl9Hg4]
_chemical_formula_sum '[Sc22 Tl18 Hg8]'
_cell_volume [1118.4670]
_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  0.2298  0.1762  0.0000  1
  Sc  Sc1  4  0.0000  0.1773  0.0000  1
  Sc  Sc2  4  0.0000  0.3704  0.0000  1
  Sc  Sc3  4  0.2426  0.0000  0.0000  1
  Sc  Sc4  2  0.0000  0.0000  0.0000  1
  Tl  Tl5  8  0.1131  0.2687  0.5000  1
  Tl  Tl6  8  0.1163  0.0876  0.5000  1
  Tl  Tl7  2  0.0000  0.5000  0.5000  1
  Hg  Hg8  8  0.1607  0.4088  0.5000  1
]