# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL - DUKE UNIVERSITY
# Part 1 (2017) doi: 10.1016/j.commatsci.2017.01.017
# Part 2 (2018) doi: 10.1016/j.commatsci.2018.10.043
# Part 3 (2021) doi: 10.1016/j.commatsci.2021.110450
# Part 4 (2024) doi: 10.1016/j.commatsci.2024.112988
# Chemical Composition:  Al2O3 kappa alumina

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B3_oP40_33_4a_6a-001

# Last updated on 2024/08/01

data_Al16O24
_pd_phase_name Al16O24
_cell_length_a  4.8437000000
_cell_length_b  8.3300000000
_cell_length_c  8.9547000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pna2_{1}'
_symmetry_Int_Tables_Number  33
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  x+1/2,-y+1/2,z
  4  -x+1/2,y+1/2,z+1/2
loop_
 _atom_site_label
 _atom_site_occupancy
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_B_iso_or_equiv
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_label
Al1 1.0000000000 0.1787000000 0.3416000000 0.0000000000  Biso 1.0 Al 4 a
Al2 1.0000000000 0.6846000000 0.8432000000 0.7868000000  Biso 1.0 Al 4 a
Al3 1.0000000000 0.3115000000 0.1489000000 0.6972000000  Biso 1.0 Al 4 a
Al4 1.0000000000 0.1677000000 0.9696000000 0.9993000000  Biso 1.0 Al 4 a
O5  1.0000000000 0.8290000000 0.3313000000 0.8927000000  Biso 1.0 O  4 a
O6  1.0000000000 0.5248000000 0.9908000000 0.6292000000  Biso 1.0 O  4 a
O7  1.0000000000 0.9717000000 0.1647000000 0.6381000000  Biso 1.0 O  4 a
O8  1.0000000000 0.0145000000 0.1728000000 0.1212000000  Biso 1.0 O  4 a
O9  1.0000000000 0.3608000000 0.8301000000 0.8662000000  Biso 1.0 O  4 a
O10 1.0000000000 0.8360000000 0.9992000000 0.9000000000  Biso 1.0 O  4 a
