data_[Y8Hg8]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4367]
_cell_length_b [5.2679]
_cell_length_c [6.3515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YHg]
_chemical_formula_sum '[Y8 Hg8]'
_cell_volume [416.1214]
_cell_formula_units_Z [8]
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  0.0441  0.2500  0.1791  1.0
  Y  Y1  4  0.1877  0.7500  0.4435  1.0
  Hg  Hg2  4  0.0801  0.2500  0.6760  1.0
  Hg  Hg3  4  0.1900  0.7500  0.9406  1.0
]