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 [Amm2]
_cell_length_a [4.0876]
_cell_length_b [10.9706]
_cell_length_c [9.3549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [SrHgS2]
_chemical_formula_sum '[Sr4 Hg4 S8]'
_cell_volume [419.5116]
_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  0.5000  0.2114  0.6476  1.0
  Hg  Hg1  2  0.0000  0.0000  0.3641  1.0
  Hg  Hg2  2  0.0000  0.0000  0.9489  1.0
  S  S3  4  0.0000  0.2181  0.3839  1.0
  S  S4  2  0.0000  0.0000  0.6859  1.0
  S  S5  2  0.5000  0.0000  0.1120  1.0
]