data_[Y12Hg2P4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  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/m]
_cell_length_a [17.5343]
_cell_length_b [3.9797]
_cell_length_c [8.1549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6HgP2S3]
_chemical_formula_sum '[Y12 Hg2 P4 S6]'
_cell_volume [553.5091]
_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
[
  Y  Y0  4  0.0014  0.0000  0.2694  1.0
  Y  Y1  4  0.1701  0.5000  0.5775  1.0
  Y  Y2  4  0.1722  0.5000  0.0938  1.0
  Hg  Hg3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1668  0.0000  0.3347  1.0
  S  S5  4  0.1675  0.0000  0.8317  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]