data_[Ag4Hg4P4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  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 [Cc]
_cell_length_a [6.5870]
_cell_length_b [11.3375]
_cell_length_c [7.9185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4815]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [AgHgPS3]
_chemical_formula_sum '[Ag4 Hg4 P4 S12]'
_cell_volume [550.2804]
_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
[
  Ag  Ag0  4  0.0055  0.0353  0.7515  1.0
  Hg  Hg1  4  0.0271  0.3082  0.2869  1.0
  P  P2  4  0.0331  0.3647  0.8067  1.0
  S  S3  4  0.3809  0.3821  0.9319  1.0
  S  S4  4  0.4282  0.0105  0.9237  1.0
  S  S5  4  0.4658  0.2723  0.4669  1.0
]