data_[Be4Fe4Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Fe  1.8300  1.4000  0.8525
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1202]
_cell_length_b [2.7431]
_cell_length_c [5.4104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BeFeRu]
_chemical_formula_sum '[Be4 Fe4 Ru4]'
_cell_volume [129.5855]
_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
[
  Be  Be0  2  0.0000  0.5000  0.0000  1.0
  Be  Be1  2  0.0000  0.5000  0.5000  1.0
  Fe  Fe2  4  0.1599  0.0000  0.3372  1.0
  Ru  Ru3  4  0.1569  0.0000  0.8205  1.0
]