data_[Ba1Al1Co1Cu1O5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Co  1.8800  1.3500  0.7683
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.7161]
_cell_length_b [3.7161]
_cell_length_c [8.1522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [BaAlCoCuO5]
_chemical_formula_sum '[Ba1 Al1 Co1 Cu1 O5]'
_cell_volume [112.5796]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0309  1
  Al  Al1  1  0.0000  0.0000  0.4933  1
  Co  Co2  1  0.5000  0.5000  0.6960  1
  Cu  Cu3  1  0.5000  0.5000  0.2919  1
  O  O4  2  0.0000  0.5000  0.2844  1
  O  O5  2  0.0000  0.5000  0.5958  1
  O  O6  1  0.5000  0.5000  0.9154  1
]