# 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:  AlLiO4Si eucryptite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC4D_hP84_181_gi_bcf_4k_hj-001

# Last updated on 2024/08/01

data_Al12Li12O48Si12
_pd_phase_name Al12Li12O48Si12
_cell_length_a  10.4970000000
_cell_length_b  10.4970000000
_cell_length_c  11.2000000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{4}22'
_symmetry_Int_Tables_Number  181
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z+1/3
  3  -x+y,-x,z+2/3
  4  -x,-y,z
  5  y,-x+y,z+1/3
  6  x-y,x,z+2/3
  7  y,x,-z+1/3
  8  x-y,-y,-z
  9  -x,-x+y,-z+2/3
  10  -y,-x,-z+1/3
  11  -x+y,y,-z
  12  x,x-y,-z+2/3
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
Li3 1.0000000000 -0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Li 3 b
Li4 1.0000000000 0.5000000000 0.0000000000 0.0000000000  Biso 1.0 Li 3 c
Li5 1.0000000000 0.5000000000 0.0000000000 0.3240000000  Biso 1.0 Li 6 f
Al1 1.0000000000 0.2486000000 0.0000000000 0.0000000000  Biso 1.0 Al 6 g
Si10 1.0000000000 0.2520000000 0.0000000000 0.5000000000  Biso 1.0 Si 6 h
Al2 1.0000000000 0.2477000000 0.4954000000 0.0000000000  Biso 1.0 Al 6 i
Si11 1.0000000000 0.2506000000 0.5012000000 0.5000000000  Biso 1.0 Si 6 j
O6 1.0000000000 0.0853000000 0.1942000000 0.2428000000  Biso 1.0 O 12 k
O7 1.0000000000 0.6023000000 0.7008000000 0.2651000000  Biso 1.0 O 12 k
O8 1.0000000000 0.1101000000 0.7099000000 0.2597000000  Biso 1.0 O 12 k
O9 1.0000000000 0.5902000000 0.2011000000 0.2494000000  Biso 1.0 O 12 k
