data_[Ba2Sc1Cu3O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  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 [3.8241]
_cell_length_b [3.8241]
_cell_length_c [12.1328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba2Sc(CuO2)3]
_chemical_formula_sum '[Ba2 Sc1 Cu3 O6]'
_cell_volume [177.4241]
_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  0.1988  1.0
  Sc  Sc1  1  0.5000  0.5000  0.5000  1.0
  Cu  Cu2  2  0.0000  0.0000  0.3771  1.0
  Cu  Cu3  1  0.0000  0.0000  0.0000  1.0
  O  O4  4  0.0000  0.5000  0.3897  1.0
  O  O5  2  0.0000  0.0000  0.1499  1.0
]