# 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:  Al13ClF18O20Si5 zunyite S08

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A13BC18D20E5_cF228_216_ah_c_gh_2eh_be-001

# Last updated on 2024/08/01

data_Al52Cl4F72O80Si20
_pd_phase_name Al52Cl4F72O80Si20
_cell_length_a  13.8700000000
_cell_length_b  13.8700000000
_cell_length_c  13.8700000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'F-43m'
_symmetry_Int_Tables_Number  216
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  y,x,z
  14  -y,-x,z
  15  y,-x,-z
  16  -y,x,-z
  17  x,z,y
  18  -x,z,-y
  19  -x,-z,y
  20  x,-z,-y
  21  z,y,x
  22  z,-y,-x
  23  -z,y,-x
  24  -z,-y,x
  25  x,y+1/2,z+1/2
  26  -x,-y+1/2,z+1/2
  27  -x,y+1/2,-z+1/2
  28  x,-y+1/2,-z+1/2
  29  z,x+1/2,y+1/2
  30  z,-x+1/2,-y+1/2
  31  -z,-x+1/2,y+1/2
  32  -z,x+1/2,-y+1/2
  33  y,z+1/2,x+1/2
  34  -y,z+1/2,-x+1/2
  35  y,-z+1/2,-x+1/2
  36  -y,-z+1/2,x+1/2
  37  y,x+1/2,z+1/2
  38  -y,-x+1/2,z+1/2
  39  y,-x+1/2,-z+1/2
  40  -y,x+1/2,-z+1/2
  41  x,z+1/2,y+1/2
  42  -x,z+1/2,-y+1/2
  43  -x,-z+1/2,y+1/2
  44  x,-z+1/2,-y+1/2
  45  z,y+1/2,x+1/2
  46  z,-y+1/2,-x+1/2
  47  -z,y+1/2,-x+1/2
  48  -z,-y+1/2,x+1/2
  49  x+1/2,y,z+1/2
  50  -x+1/2,-y,z+1/2
  51  -x+1/2,y,-z+1/2
  52  x+1/2,-y,-z+1/2
  53  z+1/2,x,y+1/2
  54  z+1/2,-x,-y+1/2
  55  -z+1/2,-x,y+1/2
  56  -z+1/2,x,-y+1/2
  57  y+1/2,z,x+1/2
  58  -y+1/2,z,-x+1/2
  59  y+1/2,-z,-x+1/2
  60  -y+1/2,-z,x+1/2
  61  y+1/2,x,z+1/2
  62  -y+1/2,-x,z+1/2
  63  y+1/2,-x,-z+1/2
  64  -y+1/2,x,-z+1/2
  65  x+1/2,z,y+1/2
  66  -x+1/2,z,-y+1/2
  67  -x+1/2,-z,y+1/2
  68  x+1/2,-z,-y+1/2
  69  z+1/2,y,x+1/2
  70  z+1/2,-y,-x+1/2
  71  -z+1/2,y,-x+1/2
  72  -z+1/2,-y,x+1/2
  73  x+1/2,y+1/2,z
  74  -x+1/2,-y+1/2,z
  75  -x+1/2,y+1/2,-z
  76  x+1/2,-y+1/2,-z
  77  z+1/2,x+1/2,y
  78  z+1/2,-x+1/2,-y
  79  -z+1/2,-x+1/2,y
  80  -z+1/2,x+1/2,-y
  81  y+1/2,z+1/2,x
  82  -y+1/2,z+1/2,-x
  83  y+1/2,-z+1/2,-x
  84  -y+1/2,-z+1/2,x
  85  y+1/2,x+1/2,z
  86  -y+1/2,-x+1/2,z
  87  y+1/2,-x+1/2,-z
  88  -y+1/2,x+1/2,-z
  89  x+1/2,z+1/2,y
  90  -x+1/2,z+1/2,-y
  91  -x+1/2,-z+1/2,y
  92  x+1/2,-z+1/2,-y
  93  z+1/2,y+1/2,x
  94  z+1/2,-y+1/2,-x
  95  -z+1/2,y+1/2,-x
  96  -z+1/2,-y+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
Al1 1.0000000000 -0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Al 4 a
Si9 1.0000000000 0.5000000000 0.5000000000 0.5000000000  Biso 1.0 Si 4 b
Cl3 1.0000000000 0.2500000000 0.2500000000 0.2500000000  Biso 1.0 Cl 4 c
O6 1.0000000000 0.9250000000 0.9250000000 0.9250000000  Biso 1.0 O 16 e
O7 1.0000000000 0.5682000000 0.5682000000 0.5682000000  Biso 1.0 O 16 e
Si10 1.0000000000 0.6357000000 0.6357000000 0.6357000000  Biso 1.0 Si 16 e
F4 1.0000000000 0.0280000000 0.2500000000 0.2500000000  Biso 1.0 F 24 g
Al2 1.0000000000 0.3353000000 0.3353000000 0.9833000000  Biso 1.0 Al 48 h
F5 1.0000000000 0.4293000000 0.4293000000 0.2034000000  Biso 1.0 F 48 h
O8 1.0000000000 0.3885000000 0.3885000000 0.7497000000  Biso 1.0 O 48 h
