data_[Li4Sc4Hg12]
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 [C2/m]
_cell_length_a [14.5073]
_cell_length_b [4.9294]
_cell_length_c [6.1200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiScHg3]
_chemical_formula_sum '[Li4 Sc4 Hg12]'
_cell_volume [429.2143]
_cell_formula_units_Z [4]
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  4  0.2064  0.0000  0.8089  1.0
  Sc  Sc1  4  0.1027  0.5000  0.4252  1.0
  Hg  Hg2  4  0.0092  0.0000  0.7441  1.0
  Hg  Hg3  4  0.1126  0.5000  0.9379  1.0
  Hg  Hg4  4  0.2040  0.0000  0.3023  1.0
]