data_[Hg4P4S14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.1164]
_cell_length_b [6.0395]
_cell_length_c [8.4865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Hg2P2S7]
_chemical_formula_sum '[Hg4 P4 S14]'
_cell_volume [550.1623]
_cell_formula_units_Z [2]
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  0.2117  0.0018  0.1963  1.0
  P  P1  4  0.0863  0.0025  0.7058  1.0
  S  S2  4  0.0276  0.7753  0.2356  1.0
  S  S3  4  0.1274  0.2460  0.8829  1.0
  S  S4  4  0.2369  0.8635  0.6497  1.0
  S  S5  2  0.0000  0.2093  0.5000  1.0
]