data_[Hg2P2S6]
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 [P-1]
_cell_length_a [6.2583]
_cell_length_b [6.7625]
_cell_length_c [7.7654]
_cell_angle_alpha [98.6195]
_cell_angle_beta [104.1866]
_cell_angle_gamma [117.2589]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgPS3]
_chemical_formula_sum '[Hg2 P2 S6]'
_cell_volume [269.8220]
_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  2  0.3640  0.7271  0.0093  1.0
  P  P1  2  0.0488  0.0612  0.1583  1.0
  S  S2  2  0.0490  0.3712  0.2146  1.0
  S  S3  2  0.2304  0.2054  0.7808  1.0
  S  S4  2  0.3923  0.1153  0.2930  1.0
]