data_[Sr8Sc4Al4O20]
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
  Al  1.6100  1.2500  0.6750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.2898]
_cell_length_b [14.0827]
_cell_length_c [10.8437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2ScAlO5]
_chemical_formula_sum '[Sr8 Sc4 Al4 O20]'
_cell_volume [502.3843]
_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
[
  Sr  Sr0  4  0.0000  0.1012  0.6693  1.0
  Sr  Sr1  4  0.0000  0.1393  0.3214  1.0
  Sc  Sc2  4  0.0000  0.2124  0.0325  1.0
  Al  Al3  4  0.0000  0.4466  0.4345  1.0
  O  O4  4  0.0000  0.0435  0.0100  1.0
  O  O5  4  0.0000  0.2868  0.6584  1.0
  O  O6  4  0.0000  0.3201  0.4042  1.0
  O  O7  4  0.0000  0.3514  0.0040  1.0
  O  O8  4  0.0000  0.4979  0.7896  1.0
]