data_[Er4Sn4Ru4]
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 [Pnma]
_cell_length_a [6.8999]
_cell_length_b [4.5184]
_cell_length_c [8.0671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErSnRu]
_chemical_formula_sum '[Er4 Sn4 Ru4]'
_cell_volume [251.5053]
_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  4  0.0248  0.7500  0.3145  1.0
  Sn  Sn1  4  0.1616  0.7500  0.9307  1.0
  Ru  Ru2  4  0.2383  0.2500  0.1087  1.0
]