data_[Y4Hg2Se1S1]
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
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8894]
_cell_length_b [3.9270]
_cell_length_c [7.8828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Y4Hg2SeS]
_chemical_formula_sum '[Y4 Hg2 Se1 S1]'
_cell_volume [204.5665]
_cell_formula_units_Z [1]
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  2  0.2326  0.5000  0.2180  1.0
  Y  Y1  2  0.2511  0.0000  0.7766  1.0
  Hg  Hg2  1  0.0000  0.5000  0.5000  1.0
  Hg  Hg3  1  0.5000  0.0000  0.5000  1.0
  Se  Se4  1  0.5000  0.5000  0.0000  1.0
  S  S5  1  0.0000  0.0000  0.0000  1.0
]