data_[Sr4Hg4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [14.4077]
_cell_length_b [4.2564]
_cell_length_c [8.2048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [SrHgS2]
_chemical_formula_sum '[Sr4 Hg4 S8]'
_cell_volume [503.1553]
_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
[
  Sr  Sr0  4  0.0358  0.2500  0.2500  1.0
  Hg  Hg1  4  0.2500  0.0000  0.4969  1.0
  S  S2  8  0.1074  0.7333  0.4852  1.0
]