data_[Ba4Cu4O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5363]
_cell_length_b [4.1262]
_cell_length_c [5.6407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1858]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Cu2O3]
_chemical_formula_sum '[Ba4 Cu4 O6]'
_cell_volume [306.7481]
_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
[
  Ba  Ba0  4  0.1341  0.5000  0.2967  1.0
  Cu  Cu1  4  0.0839  0.0000  0.7874  1.0
  O  O2  4  0.1707  0.0000  0.5927  1.0
  O  O3  2  0.0000  0.0000  0.0000  1.0
]