data_[Ba4Sn4Hg4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [11.0907]
_cell_length_b [11.0434]
_cell_length_c [6.7425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [BaSnHgS4]
_chemical_formula_sum '[Ba4 Sn4 Hg4 S16]'
_cell_volume [825.8153]
_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  0.0504  1.0
  Sn  Sn1  4  0.2500  0.2119  0.5364  1.0
  Hg  Hg2  4  0.2500  0.3286  0.9981  1.0
  S  S3  8  0.0817  0.2348  0.7655  1.0
  S  S4  4  0.2500  0.0522  0.2993  1.0
  S  S5  4  0.2500  0.4017  0.3443  1.0
]