data_[Er20Fe8Hg8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Fe  1.8300  1.4000  0.8525
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.4575]
_cell_length_b [7.1516]
_cell_length_c [7.2303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Er5(FeHg)2]
_chemical_formula_sum '[Er20 Fe8 Hg8]'
_cell_volume [850.9908]
_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
[
  Er  Er0  16  0.1227  0.1824  0.6812  1
  Er  Er1  4  0.0000  0.0000  0.0000  1
  Fe  Fe2  8  0.0000  0.1048  0.3916  1
  Hg  Hg3  8  0.2230  0.0000  0.0000  1
]