data_[Ba4Hg8B4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [9.7097]
_cell_length_b [9.8490]
_cell_length_c [7.8388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [BaHg2BS4]
_chemical_formula_sum '[Ba4 Hg8 B4 S16]'
_cell_volume [749.6267]
_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
[
  Ba  Ba0  4  0.0000  0.0000  0.9943  1
  Hg  Hg1  8  0.2500  0.2500  0.2643  1
  B  B2  4  0.0000  0.0000  0.4977  1
  S  S3  8  0.0000  0.1668  0.6289  1
  S  S4  8  0.1683  0.0000  0.3609  1
]