data_[Er4Hg5Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Hg  2.0000  1.5000  1.2450
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6773]
_cell_length_b [3.6732]
_cell_length_c [9.3688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6945]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Er4Hg5Ir2]
_chemical_formula_sum '[Er4 Hg5 Ir2]'
_cell_volume [262.8935]
_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
[
  Er  Er0  2  0.1797  0.5000  0.8505  1.0
  Er  Er1  2  0.2098  0.5000  0.4381  1.0
  Hg  Hg2  2  0.1684  0.0000  0.1434  1.0
  Hg  Hg3  2  0.4598  0.0000  0.6658  1.0
  Hg  Hg4  1  0.5000  0.0000  0.0000  1.0
  Ir  Ir5  2  0.0804  0.0000  0.6407  1.0
]