data_[Y12Hg4Ir4]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4310]
_cell_length_b [9.6961]
_cell_length_c [8.7678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y3HgIr]
_chemical_formula_sum '[Y12 Hg4 Ir4]'
_cell_volume [511.4620]
_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
[
  Y  Y0  8  0.1164  0.1844  0.7185  1.0
  Y  Y1  4  0.1988  0.5000  0.8976  1.0
  Hg  Hg2  4  0.2189  0.5000  0.5090  1.0
  Ir  Ir3  4  0.0000  0.2491  0.0000  1.0
]