data_[Sr3Sc1Cu2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [P-3m1]
_cell_length_a [5.8822]
_cell_length_b [5.8822]
_cell_length_c [6.3783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr3Sc(CuO3)2]
_chemical_formula_sum '[Sr3 Sc1 Cu2 O6]'
_cell_volume [191.1233]
_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
[
  Sr  Sr0  2  0.3333  0.6667  0.6338  1
  Sr  Sr1  1  0.0000  0.0000  0.0000  1
  Sc  Sc2  1  0.0000  0.0000  0.5000  1
  Cu  Cu3  2  0.3333  0.6667  0.1787  1
  O  O4  6  0.1632  0.3264  0.3014  1
]