data_[K12Al4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Al  1.6100  1.2500  0.6750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0345]
_cell_length_b [11.2029]
_cell_length_c [6.5609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3AlO3]
_chemical_formula_sum '[K12 Al4 O12]'
_cell_volume [504.6929]
_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
[
  K  K0  4  0.0000  0.1986  0.5000  1.0
  K  K1  4  0.0000  0.2644  0.0000  1.0
  K  K2  4  0.1283  0.5000  0.3514  1.0
  Al  Al3  4  0.1613  0.0000  0.1462  1.0
  O  O4  8  0.2185  0.3697  0.7379  1.0
  O  O5  4  0.1017  0.0000  0.8572  1.0
]