data_[Sc6Ti9Hg6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.6835]
_cell_length_b [4.6835]
_cell_length_c [21.7877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sc2Ti3Hg2]
_chemical_formula_sum '[Sc6 Ti9 Hg6]'
_cell_volume [413.8849]
_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  0.2343  1
  Sc  Sc1  3  0.0000  0.0000  0.8006  1
  Ti  Ti2  3  0.0000  0.0000  0.0797  1
  Ti  Ti3  3  0.0000  0.0000  0.3783  1
  Ti  Ti4  3  0.0000  0.0000  0.6671  1
  Hg  Hg5  3  0.0000  0.0000  0.5108  1
  Hg  Hg6  3  0.0000  0.0000  0.9541  1
]