data_[Al8Cu4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.5875]
_cell_length_b [5.6772]
_cell_length_c [8.4937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Al2CuO4]
_chemical_formula_sum '[Al8 Cu4 O16]'
_cell_volume [269.4301]
_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
[
  Al  Al0  4  0.0000  0.0000  0.5000  1.0
  Al  Al1  4  0.0000  0.2500  0.1378  1.0
  Cu  Cu2  4  0.2500  0.2500  0.7500  1.0
  O  O3  8  0.0000  0.0034  0.7308  1.0
  O  O4  8  0.2341  0.2500  0.4835  1.0
]