# 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 deltalumite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B4_tP84_115_acef3g3j3k_6j6k-001

# Last updated on 2024/08/01

data_Al36O48
_pd_phase_name Al36O48
_cell_length_a  5.5990000000
_cell_length_b  5.5990000000
_cell_length_c  23.6570000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P-4m2'
_symmetry_Int_Tables_Number  115
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  y,-x,-z
  4  -y,x,-z
  5  x,-y,z
  6  -x,y,z
  7  y,x,-z
  8  -y,-x,-z
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 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Al 1 a
Al2 1.0000000000 0.5000000000 0.5000000000 0.5000000000  Biso 1.0 Al 1 c
Al3 1.0000000000 0.0000000000 0.0000000000 0.3333300000  Biso 1.0 Al 2 e
Al4 1.0000000000 0.5000000000 0.5000000000 0.1666700000  Biso 1.0 Al 2 f
Al5 1.0000000000 0.0000000000 0.5000000000 0.2549500000  Biso 1.0 Al 2 g
Al6 1.0000000000 0.0000000000 0.5000000000 0.5899500000  Biso 1.0 Al 2 g
Al7 1.0000000000 0.0000000000 0.5000000000 0.9189600000  Biso 1.0 Al 2 g
Al10 1.0000000000 0.2604000000 0.0000000000 0.8680800000  Biso 1.0 Al 4 j
Al8 1.0000000000 0.2607700000 0.0000000000 0.2148000000  Biso 1.0 Al 4 j
Al9 1.0000000000 0.2707800000 0.0000000000 0.5480000000  Biso 1.0 Al 4 j
O14 1.0000000000 0.2689100000 0.0000000000 0.1288100000  Biso 1.0 O 4 j
O15 1.0000000000 0.2951000000 0.0000000000 0.2986300000  Biso 1.0 O 4 j
O16 1.0000000000 0.2595200000 0.0000000000 0.4600600000  Biso 1.0 O 4 j
O17 1.0000000000 0.2821700000 0.0000000000 0.6259300000  Biso 1.0 O 4 j
O18 1.0000000000 0.2436800000 0.0000000000 0.7855700000  Biso 1.0 O 4 j
O19 1.0000000000 0.2380600000 0.0000000000 0.9479100000  Biso 1.0 O 4 j
Al11 1.0000000000 0.2688600000 0.5000000000 0.0476500000  Biso 1.0 Al 4 k
Al12 1.0000000000 0.2722000000 0.5000000000 0.3704400000  Biso 1.0 Al 4 k
Al13 1.0000000000 0.2603400000 0.5000000000 0.7089900000  Biso 1.0 Al 4 k
O20 1.0000000000 0.2331900000 0.5000000000 0.1250000000  Biso 1.0 O 4 k
O21 1.0000000000 0.2707500000 0.5000000000 0.2916700000  Biso 1.0 O 4 k
O22 1.0000000000 0.2515000000 0.5000000000 0.4569000000  Biso 1.0 O 4 k
O23 1.0000000000 0.2755000000 0.5000000000 0.6327600000  Biso 1.0 O 4 k
O24 1.0000000000 0.2400000000 0.5000000000 0.7900000000  Biso 1.0 O 4 k
O25 1.0000000000 0.2754800000 0.5000000000 0.9605700000  Biso 1.0 O 4 k
