data_[Ca4Cu2Ru2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Ru  2.2000  1.3000  0.6610
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.4411]
_cell_length_b [5.4516]
_cell_length_c [5.4832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ca2CuRuO6]
_chemical_formula_sum '[Ca4 Cu2 Ru2 O12]'
_cell_volume [230.8287]
_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
[
  Ca  Ca0  4  0.2494  0.4812  0.7675  1.0
  Cu  Cu1  2  0.0000  0.9944  0.5000  1.0
  Ru  Ru2  2  0.0000  0.4997  0.0000  1.0
  O  O3  4  0.0546  0.2444  0.8205  1.0
  O  O4  4  0.0615  0.7399  0.8058  1.0
  O  O5  4  0.2381  0.5376  0.3392  1.0
]