data_[Ba2Si2Hg2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3491]
_cell_length_b [7.1443]
_cell_length_c [8.3600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaSiHgS4]
_chemical_formula_sum '[Ba2 Si2 Hg2 S8]'
_cell_volume [366.9693]
_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  2  0.2401  0.2500  0.0664  1.0
  Si  Si1  2  0.2141  0.7500  0.3000  1.0
  Hg  Hg2  2  0.2271  0.2500  0.5720  1.0
  S  S3  4  0.0091  0.0186  0.7232  1.0
  S  S4  2  0.3433  0.7500  0.0907  1.0
  S  S5  2  0.4494  0.7500  0.5351  1.0
]