data_[Er16Ru4Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ru  2.2000  1.3000  0.6610
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.5089]
_cell_length_b [12.5933]
_cell_length_c [5.6321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Er8Ru2Au]
_chemical_formula_sum '[Er16 Ru4 Au2]'
_cell_volume [579.3878]
_cell_formula_units_Z [2]
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  4  0.1977  0.1314  0.6018  1
  Er  Er1  4  0.2926  0.3677  0.4185  1
  Er  Er2  4  0.4962  0.2677  0.0079  1
  Er  Er3  2  0.1263  0.5000  0.8179  1
  Er  Er4  2  0.3743  0.0000  0.2032  1
  Ru  Ru5  4  0.4958  0.1882  0.5112  1
  Au  Au6  2  0.0009  0.0000  0.9005  1
]