data_[Sr8Sn4Hg4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [Cmc2_1]
_cell_length_a [4.0121]
_cell_length_b [19.0593]
_cell_length_c [11.9877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2SnHgS5]
_chemical_formula_sum '[Sr8 Sn4 Hg4 S20]'
_cell_volume [916.6721]
_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  0.0000  0.1219  0.3034  1.0
  Sr  Sr1  4  0.0000  0.1241  0.6765  1.0
  Sn  Sn2  4  0.0000  0.4342  0.4448  1.0
  Hg  Hg3  4  0.0000  0.2357  0.0371  1.0
  S  S4  4  0.0000  0.0362  0.0606  1.0
  S  S5  4  0.0000  0.2913  0.6730  1.0
  S  S6  4  0.0000  0.3193  0.3649  1.0
  S  S7  4  0.0000  0.3650  0.9921  1.0
  S  S8  4  0.0000  0.4974  0.2714  1.0
]