data_[Sc4Tl4Hg4]
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 [Amm2]
_cell_length_a [4.3526]
_cell_length_b [4.6052]
_cell_length_c [14.1801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ScTlHg]
_chemical_formula_sum '[Sc4 Tl4 Hg4]'
_cell_volume [284.2341]
_cell_formula_units_Z [4]
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  0.5000  0.0000  0.0463  1.0
  Sc  Sc1  2  0.5000  0.0000  0.7293  1.0
  Tl  Tl2  2  0.0000  0.0000  0.5643  1.0
  Tl  Tl3  2  0.5000  0.0000  0.3829  1.0
  Hg  Hg4  2  0.0000  0.0000  0.2089  1.0
  Hg  Hg5  2  0.0000  0.0000  0.8857  1.0
]