data_[Er36In18Ru3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  In  1.7800  1.5500  0.9400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.9494]
_cell_length_b [11.9494]
_cell_length_c [13.2562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Er12In6Ru]
_chemical_formula_sum '[Er36 In18 Ru3]'
_cell_volume [1639.2330]
_cell_formula_units_Z [3]
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  18  0.0342  0.1853  0.8671  1
  Er  Er1  18  0.0384  0.8484  0.3945  1
  In  In2  18  0.0026  0.6047  0.2655  1
  Ru  Ru3  3  0.0000  0.0000  0.0000  1
]