data_[Hg4As4S16]
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 [C2/c]
_cell_length_a [4.8158]
_cell_length_b [22.1524]
_cell_length_c [7.0520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7928]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HgAsS4]
_chemical_formula_sum '[Hg4 As4 S16]'
_cell_volume [739.0139]
_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  4  0.0000  0.3728  0.7500  1
  As  As1  4  0.0000  0.0032  0.7500  1
  S  S2  8  0.1512  0.2207  0.1744  1
  S  S3  8  0.2311  0.0614  0.4675  1
]