data_[Be2Fe4Ru2]
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 [Immm]
_cell_length_a [2.8883]
_cell_length_b [3.7872]
_cell_length_c [7.9593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BeFe2Ru]
_chemical_formula_sum '[Be2 Fe4 Ru2]'
_cell_volume [87.0630]
_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
[
  Be  Be0  2  0.0000  0.5000  0.0000  1.0
  Fe  Fe1  4  0.0000  0.0000  0.2598  1.0
  Ru  Ru2  2  0.0000  0.5000  0.5000  1.0
]