data_[Cu4Ru4Se4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0858]
_cell_length_b [5.0979]
_cell_length_c [9.6704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CuRuSeO]
_chemical_formula_sum '[Cu4 Ru4 Se4 O4]'
_cell_volume [249.2313]
_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
[
  Cu  Cu0  2  0.4029  0.5672  0.5128  1
  Cu  Cu1  2  0.4822  0.3057  0.2453  1
  Ru  Ru2  2  0.0532  0.8854  0.8770  1
  Ru  Ru3  2  0.4451  0.2859  0.8839  1
  Se  Se4  2  0.1607  0.5432  0.7080  1
  Se  Se5  2  0.2422  0.6652  0.2853  1
  O  O6  2  0.2236  0.5713  0.9995  1
  O  O7  2  0.2826  0.0760  0.0305  1
]