data_[Sc2In3Hg3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [6.4367]
_cell_length_b [6.4367]
_cell_length_c [5.0457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Sc2(InHg)3]
_chemical_formula_sum '[Sc2 In3 Hg3]'
_cell_volume [181.0405]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  Sc  Sc1  1  0.3333  0.6667  0.0000  1
  In  In2  3  0.5014  0.0028  0.5000  1
  Hg  Hg3  3  0.3250  0.1625  0.0000  1
]