data_[Tb3Sc6Hg3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Sc  1.3600  1.6000  0.8850
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.4571]
_cell_length_b [3.4571]
_cell_length_c [30.0621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TbSc2Hg]
_chemical_formula_sum '[Tb3 Sc6 Hg3]'
_cell_volume [311.1451]
_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
[
  Tb  Tb0  3  0.0000  0.0000  0.4996  1
  Sc  Sc1  3  0.0000  0.0000  0.7425  1
  Sc  Sc2  3  0.0000  0.0000  0.9242  1
  Hg  Hg3  3  0.0000  0.0000  0.3336  1
]