data_[Sr3Zr1Al2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7027]
_cell_length_b [5.7027]
_cell_length_c [7.1605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr3ZrAl2O8]
_chemical_formula_sum '[Sr3 Zr1 Al2 O8]'
_cell_volume [201.6701]
_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  0.3411  1.0
  Sr  Sr1  1  0.0000  0.0000  0.0000  1.0
  Zr  Zr2  1  0.0000  0.0000  0.5000  1.0
  Al  Al3  2  0.3333  0.6667  0.7878  1.0
  O  O4  6  0.1702  0.3403  0.6771  1.0
  O  O5  2  0.3333  0.6667  0.0260  1.0
]