data_[Sm12Ge12Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ge  2.0100  1.2500  0.7700
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0277]
_cell_length_b [4.3484]
_cell_length_c [14.1583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm3Ge3Ru]
_chemical_formula_sum '[Sm12 Ge12 Ru4]'
_cell_volume [633.8437]
_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  0.0235  0.5000  0.3774  1
  Sm  Sm1  4  0.0989  0.5000  0.9198  1
  Sm  Sm2  4  0.2447  0.5000  0.2301  1
  Ge  Ge3  4  0.0503  0.0000  0.2403  1
  Ge  Ge4  4  0.1203  0.0000  0.0742  1
  Ge  Ge5  4  0.1401  0.0000  0.5452  1
  Ru  Ru6  4  0.2449  0.0000  0.4146  1
]