data_[Er12Sn12Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sn  1.9600  1.4500  0.8300
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5401]
_cell_length_b [10.8167]
_cell_length_c [14.8614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Er3Sn3Ru2]
_chemical_formula_sum '[Er12 Sn12 Ru8]'
_cell_volume [729.8275]
_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  8  0.0000  0.0647  0.6114  1.0
  Er  Er1  4  0.0000  0.3391  0.7500  1.0
  Sn  Sn2  8  0.0000  0.3593  0.5331  1.0
  Sn  Sn3  4  0.0000  0.3706  0.2500  1.0
  Ru  Ru4  8  0.0000  0.2036  0.1158  1.0
]