data_[Li4Sc4Hg4S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8862]
_cell_length_b [14.1222]
_cell_length_c [10.0062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiScHgS3]
_chemical_formula_sum '[Li4 Sc4 Hg4 S12]'
_cell_volume [549.1636]
_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  0.0000  0.1359  0.2500  1
  Sc  Sc1  4  0.0000  0.5000  0.0000  1
  Hg  Hg2  4  0.0000  0.1354  0.7500  1
  S  S3  8  0.0000  0.1272  0.5139  1
  S  S4  4  0.0000  0.4616  0.7500  1
]