# 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:  Li22Si5

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A22B5_cF432_196_abcd6efg4h_2efg-001

# Last updated on 2024/08/01

data_Li352Si80
_pd_phase_name Li352Si80
_cell_length_a  18.7500000000
_cell_length_b  18.7500000000
_cell_length_c  18.7500000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'F23'
_symmetry_Int_Tables_Number  196
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  z,x,y
  6  z,-x,-y
  7  -z,-x,y
  8  -z,x,-y
  9  y,z,x
  10  -y,z,-x
  11  y,-z,-x
  12  -y,-z,x
  13  x,y+1/2,z+1/2
  14  -x,-y+1/2,z+1/2
  15  -x,y+1/2,-z+1/2
  16  x,-y+1/2,-z+1/2
  17  z,x+1/2,y+1/2
  18  z,-x+1/2,-y+1/2
  19  -z,-x+1/2,y+1/2
  20  -z,x+1/2,-y+1/2
  21  y,z+1/2,x+1/2
  22  -y,z+1/2,-x+1/2
  23  y,-z+1/2,-x+1/2
  24  -y,-z+1/2,x+1/2
  25  x+1/2,y,z+1/2
  26  -x+1/2,-y,z+1/2
  27  -x+1/2,y,-z+1/2
  28  x+1/2,-y,-z+1/2
  29  z+1/2,x,y+1/2
  30  z+1/2,-x,-y+1/2
  31  -z+1/2,-x,y+1/2
  32  -z+1/2,x,-y+1/2
  33  y+1/2,z,x+1/2
  34  -y+1/2,z,-x+1/2
  35  y+1/2,-z,-x+1/2
  36  -y+1/2,-z,x+1/2
  37  x+1/2,y+1/2,z
  38  -x+1/2,-y+1/2,z
  39  -x+1/2,y+1/2,-z
  40  x+1/2,-y+1/2,-z
  41  z+1/2,x+1/2,y
  42  z+1/2,-x+1/2,-y
  43  -z+1/2,-x+1/2,y
  44  -z+1/2,x+1/2,-y
  45  y+1/2,z+1/2,x
  46  -y+1/2,z+1/2,-x
  47  y+1/2,-z+1/2,-x
  48  -y+1/2,-z+1/2,x
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 0.0000000000  Biso 1.0 Li 4 a
Li4 1.0000000000 0.5000000000 0.5000000000 0.5000000000  Biso 1.0 Li 4 b
Li2 1.0000000000 0.2500000000 0.2500000000 0.2500000000  Biso 1.0 Li 4 c
Li1 1.0000000000 0.7500000000 0.7500000000 0.7500000000  Biso 1.0 Li 4 d
Li10 1.0000000000 0.5830000000 0.5830000000 0.5830000000  Biso 1.0 Li 16 e
Li5 1.0000000000 0.8300000000 0.8300000000 0.8300000000  Biso 1.0 Li 16 e
Li6 1.0000000000 0.9170000000 0.9170000000 0.9170000000  Biso 1.0 Li 16 e
Li7 1.0000000000 0.0800000000 0.0800000000 0.0800000000  Biso 1.0 Li 16 e
Li8 1.0000000000 0.1700000000 0.1700000000 0.1700000000  Biso 1.0 Li 16 e
Li9 1.0000000000 0.3330000000 0.3330000000 0.3330000000  Biso 1.0 Li 16 e
Si17 1.0000000000 0.6610000000 0.6610000000 0.6610000000  Biso 1.0 Si 16 e
Si18 1.0000000000 0.4150000000 0.4150000000 0.4150000000  Biso 1.0 Si 16 e
Li12 1.0000000000 0.3330000000 -0.0000000000 0.0000000000  Biso 1.0 Li 24 f
Si20 1.0000000000 0.8220000000 0.0000000000 0.0000000000  Biso 1.0 Si 24 f
Li11 1.0000000000 0.9170000000 0.2500000000 0.2500000000  Biso 1.0 Li 24 g
Si19 1.0000000000 0.0720000000 0.2500000000 0.2500000000  Biso 1.0 Si 24 g
Li13 1.0000000000 0.0890000000 0.4170000000 0.7450000000  Biso 1.0 Li 48 h
Li14 1.0000000000 0.4080000000 0.9170000000 0.7470000000  Biso 1.0 Li 48 h
Li15 1.0000000000 0.0000000000 0.8370000000 0.8370000000  Biso 1.0 Li 48 h
Li16 1.0000000000 0.5000000000 0.8330000000 0.8330000000  Biso 1.0 Li 48 h
