# 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:  AlLiO2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC2_mC24_12_ah_cg_ij-001

# Last updated on 2024/08/01

data_Al6Li6O12
_pd_phase_name Al6Li6O12
_cell_length_a  4.5810000000
_cell_length_b  7.8020000000
_cell_length_c  7.5001600000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  145.3862200000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/m'
_symmetry_Int_Tables_Number  12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  -x,-y,-z
  4  x,-y,z
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-y+1/2,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 2 a
Li3 1.0000000000 -0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Li 2 c
Li4 1.0000000000 -0.0000000000 0.3409000000 0.0000000000  Biso 1.0 Li 4 g
Al2 1.0000000000 -0.0000000000 0.6591000000 0.5000000000  Biso 1.0 Al 4 h
O5 1.0000000000 0.0211000000 0.0000000000 0.2514000000  Biso 1.0 O 4 i
O6 1.0000000000 0.5027000000 0.8329000000 0.7436000000  Biso 1.0 O 8 j
