data_[Li2Sc1Hg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.2220]
_cell_length_b [4.8671]
_cell_length_c [5.2171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Li2ScHg]
_chemical_formula_sum '[Li2 Sc1 Hg1]'
_cell_volume [81.8131]
_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
[
  Li  Li0  1  0.0000  0.5000  0.8384  1
  Li  Li1  1  0.5000  0.0000  0.9392  1
  Sc  Sc2  1  0.0000  0.0000  0.4176  1
  Hg  Hg3  1  0.5000  0.5000  0.3048  1
]