data_[Sm1Hf2Ru3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Hf  1.3000  1.5500  0.8500
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.2901]
_cell_length_b [3.2901]
_cell_length_c [10.1152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SmHf2Ru3]
_chemical_formula_sum '[Sm1 Hf2 Ru3]'
_cell_volume [109.4975]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.5000  1
  Hf  Hf1  2  0.5000  0.5000  0.1613  1
  Ru  Ru2  2  0.0000  0.0000  0.3102  1
  Ru  Ru3  1  0.0000  0.0000  0.0000  1
]