data_[Er96As40Ru24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  As  2.1800  1.1500  0.6600
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [16.5560]
_cell_length_b [16.5560]
_cell_length_c [16.5560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Er12As5Ru3]
_chemical_formula_sum '[Er96 As40 Ru24]'
_cell_volume [4537.9918]
_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
[
  Er  Er0  96  0.0186  0.0749  0.6522  1
  As  As1  24  0.0000  0.2500  0.3750  1
  As  As2  16  0.0000  0.0000  0.0000  1
  Ru  Ru3  24  0.0000  0.2500  0.1250  1
]