data_[Ba2La1Cu3O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  La  1.1000  1.9500  1.1720
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9842]
_cell_length_b [3.9842]
_cell_length_c [11.7392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba2LaCu3O8]
_chemical_formula_sum '[Ba2 La1 Cu3 O8]'
_cell_volume [186.3446]
_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  2  0.5000  0.5000  0.1673  1.0
  La  La1  1  0.5000  0.5000  0.5000  1.0
  Cu  Cu2  2  0.0000  0.0000  0.3381  1.0
  Cu  Cu3  1  0.0000  0.0000  0.0000  1.0
  O  O4  4  0.0000  0.5000  0.3673  1.0
  O  O5  2  0.0000  0.0000  0.1687  1.0
  O  O6  2  0.0000  0.5000  0.0000  1.0
]