data_[Ba4Cr2Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cr  1.6600  1.4000  0.9400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.3278]
_cell_length_b [5.0705]
_cell_length_c [12.1314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ba2CrRu]
_chemical_formula_sum '[Ba4 Cr2 Ru2]'
_cell_volume [266.2157]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.1060  1
  Ba  Ba1  2  0.5000  0.0000  0.3916  1
  Cr  Cr2  2  0.0000  0.0000  0.7893  1
  Ru  Ru3  2  0.5000  0.0000  0.7115  1
]