data_[V4Cr2Ru16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  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 [12.5324]
_cell_length_b [4.2815]
_cell_length_c [6.6919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1749]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [V2CrRu8]
_chemical_formula_sum '[V4 Cr2 Ru16]'
_cell_volume [307.2152]
_cell_formula_units_Z [2]
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
[
  V  V0  4  0.2284  0.0000  0.6173  1
  Cr  Cr1  2  0.0000  0.5000  0.0000  1
  Ru  Ru2  4  0.0646  0.0000  0.7220  1
  Ru  Ru3  4  0.1000  0.5000  0.4650  1
  Ru  Ru4  4  0.1313  0.0000  0.1809  1
  Ru  Ru5  4  0.1850  0.5000  0.9634  1
]