data_[Hg8As4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.5914]
_cell_length_b [12.9917]
_cell_length_c [11.3051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Hg2AsS5]
_chemical_formula_sum '[Hg8 As4 S20]'
_cell_volume [821.2248]
_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
[
  Hg  Hg0  8  0.0000  0.1635  0.5681  1
  As  As1  4  0.0000  0.2025  0.2500  1
  S  S2  8  0.0000  0.0662  0.1183  1
  S  S3  8  0.0000  0.3275  0.1036  1
  S  S4  4  0.0000  0.2702  0.7500  1
]