data_[Cr4Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6822]
_cell_length_b [2.7023]
_cell_length_c [6.3056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrRu2]
_chemical_formula_sum '[Cr4 Ru8]'
_cell_volume [159.6630]
_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
[
  Cr  Cr0  4  0.0340  0.0000  0.7997  1.0
  Ru  Ru1  4  0.1380  0.5000  0.5284  1.0
  Ru  Ru2  4  0.1864  0.5000  0.1298  1.0
]