data_[Sc3Tl6Hg3]
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 [R3m]
_cell_length_a [3.5121]
_cell_length_b [3.5121]
_cell_length_c [29.8599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ScTl2Hg]
_chemical_formula_sum '[Sc3 Tl6 Hg3]'
_cell_volume [318.9795]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.7537  1
  Tl  Tl1  3  0.0000  0.0000  0.0065  1
  Tl  Tl2  3  0.0000  0.0000  0.2470  1
  Hg  Hg3  3  0.0000  0.0000  0.4928  1
]