# 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:  AlH24KO20S2 alpha-alum H413

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB24CD28E2_cP224_205_a_4d_b_2c4d_c-001

# Last updated on 2024/08/02

data_Al4H96K4O112S8
_pd_phase_name Al4H96K4O112S8
_cell_length_a  12.1350000000
_cell_length_b  12.1350000000
_cell_length_c  12.1350000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pa-3'
_symmetry_Int_Tables_Number  205
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z+1/2
  4  x+1/2,-y+1/2,-z
  5  z,x,y
  6  z+1/2,-x+1/2,-y
  7  -z+1/2,-x,y+1/2
  8  -z,x+1/2,-y+1/2
  9  y,z,x
  10  -y,z+1/2,-x+1/2
  11  y+1/2,-z+1/2,-x
  12  -y+1/2,-z,x+1/2
  13  -x,-y,-z
  14  x+1/2,y,-z+1/2
  15  x,-y+1/2,z+1/2
  16  -x+1/2,y+1/2,z
  17  -z,-x,-y
  18  -z+1/2,x+1/2,y
  19  z+1/2,x,-y+1/2
  20  z,-x+1/2,y+1/2
  21  -y,-z,-x
  22  y,-z+1/2,x+1/2
  23  -y+1/2,z+1/2,x
  24  y+1/2,z,-x+1/2
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
K6 1.0000000000 0.5000000000 0.5000000000 0.5000000000  Biso 1.0 K 4 b
O7 1.0000000000 0.2360600000 0.2360600000 0.2360600000  Biso 1.0 O 8 c
O8 1.0000000000 0.3746000000 0.3746000000 0.3746000000  Biso 1.0 O 8 c
S13 1.0000000000 0.3061000000 0.3061000000 0.3061000000  Biso 1.0 S 8 c
H2 1.0000000000 0.1750000000 0.0365000000 0.9272500000  Biso 1.0 H 24 d
H3 1.0000000000 0.1982000000 0.0262000000 0.0340000000  Biso 1.0 H 24 d
H4 1.0000000000 0.1040000000 0.1550000000 0.3000000000  Biso 1.0 H 24 d
H5 1.0000000000 0.0009000000 0.1821000000 0.2914000000  Biso 1.0 H 24 d
O10 1.0000000000 0.2808000000 0.2000000000 0.3614000000  Biso 1.0 O 24 d
O11 1.0000000000 0.1517300000 0.0280000000 0.9801500000  Biso 1.0 O 24 d
O12 1.0000000000 0.0469200000 0.1307100000 0.3039900000  Biso 1.0 O 24 d
O9 1.0000000000 0.2630200000 0.4197900000 0.3062400000  Biso 1.0 O 24 d
