data_[Ba2Hg2S2]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.1715]
_cell_length_b [4.3938]
_cell_length_c [4.2247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaHgS]
_chemical_formula_sum '[Ba2 Hg2 S2]'
_cell_volume [244.1039]
_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  0.3707  0.0000  0.3197  1
  Hg  Hg1  2  0.1056  0.5000  0.8975  1
  S  S2  2  0.3179  0.5000  0.8091  1
]