data_[La4Sm4Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sm  1.1700  1.8500  1.2290
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.1931]
_cell_length_b [3.9419]
_cell_length_c [6.7906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0357]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LaSmRu]
_chemical_formula_sum '[La4 Sm4 Ru4]'
_cell_volume [326.3253]
_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
[
  La  La0  2  0.0038  0.5000  0.7656  1
  La  La1  2  0.2288  0.0000  0.5120  1
  Sm  Sm2  2  0.2285  0.0000  0.0152  1
  Sm  Sm3  2  0.4516  0.5000  0.2545  1
  Ru  Ru4  2  0.1158  0.5000  0.2684  1
  Ru  Ru5  2  0.3485  0.5000  0.7711  1
]