data_[Ba4Hg2B4S12]
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 [C2/m]
_cell_length_a [11.8630]
_cell_length_b [6.4787]
_cell_length_c [7.7844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9476]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Hg(BS3)2]
_chemical_formula_sum '[Ba4 Hg2 B4 S12]'
_cell_volume [542.4666]
_cell_formula_units_Z [2]
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  0.1967  0.5000  0.2088  1
  Hg  Hg1  2  0.0000  0.5000  0.5000  1
  B  B2  4  0.0320  0.0000  0.2568  1
  S  S3  8  0.0586  0.2410  0.7934  1
  S  S4  4  0.1975  0.0000  0.3332  1
]