data_[Sr3Cu3O9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.8559]
_cell_length_b [5.4096]
_cell_length_c [8.5526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [SrCuO3]
_chemical_formula_sum '[Sr3 Cu3 O9]'
_cell_volume [178.3961]
_cell_formula_units_Z [3]
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
[
  Sr  Sr0  2  0.5000  0.5000  0.3031  1.0
  Sr  Sr1  1  0.5000  0.0000  0.0000  1.0
  Cu  Cu2  2  0.0000  0.0000  0.3342  1.0
  Cu  Cu3  1  0.0000  0.5000  0.0000  1.0
  O  O4  4  0.0000  0.2502  0.1693  1.0
  O  O5  2  0.0000  0.2486  0.5000  1.0
  O  O6  2  0.5000  0.0000  0.3071  1.0
  O  O7  1  0.5000  0.5000  0.0000  1.0
]