data_[Be2Cu4Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Cu  1.9000  1.3500  0.8200
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.7800]
_cell_length_b [2.5308]
_cell_length_c [4.4919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BeCu2Ru]
_chemical_formula_sum '[Be2 Cu4 Ru2]'
_cell_volume [93.6029]
_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  0.2650  0.0000  0.6885  1
  Cu  Cu1  2  0.2392  0.5000  0.2041  1
  Cu  Cu2  2  0.4773  0.5000  0.0391  1
  Ru  Ru3  2  0.0185  0.5000  0.5684  1
]