data_[Sm16Ru8Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ru  2.2000  1.3000  0.6610
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.5127]
_cell_length_b [8.9161]
_cell_length_c [8.7880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.2793]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Sm4Ru2Au]
_chemical_formula_sum '[Sm16 Ru8 Au4]'
_cell_volume [701.9292]
_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
[
  Sm  Sm0  4  0.0119  0.5438  0.3164  1.0
  Sm  Sm1  4  0.0974  0.1860  0.2765  1.0
  Sm  Sm2  4  0.1923  0.9572  0.7595  1.0
  Sm  Sm3  4  0.2049  0.8319  0.1405  1.0
  Ru  Ru4  4  0.2155  0.1539  0.0612  1.0
  Ru  Ru5  2  0.0000  0.2405  0.5000  1.0
  Ru  Ru6  2  0.0000  0.4429  0.0000  1.0
  Au  Au7  4  0.1012  0.8599  0.3562  1.0
]