# 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:  Al2O5(OH)4Si2 (nacrite, S5_4)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B4C9D2_mC68_9_2a_4a_9a_2a-001

# Last updated on 2024/07/30

data_A2B4C9D2_mC68_9_2a_4a_9a_2a-001
_pd_phase_name A2B4C9D2_mC68_9_2a_4a_9a_2a-001
_cell_length_a  8.9100000000
_cell_length_b  5.1440000000
_cell_length_c  18.4318636635
_cell_angle_alpha  90.0000000000
_cell_angle_beta  128.8793667925
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cc'
_symmetry_Int_Tables_Number  9
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  x,-y,z+1/2
  3  x+1/2,y+1/2,z
  4  x+1/2,-y+1/2,z+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 0.3273000000 0.6797000000 0.9998000000  Biso 1.0 Al 4 a
Al2  1.0000000000 0.1632000000 0.1745000000 0.0004000000  Biso 1.0 Al 4 a
H3   1.0000000000 0.5220000000 0.0680000000 0.0960000000  Biso 1.0 H  4 a
H4   1.0000000000 0.4770000000 0.6600000000 0.3780000000  Biso 1.0 H  4 a
H5   1.0000000000 0.6800000000 0.0960000000 0.3800000000  Biso 1.0 H  4 a
H6   1.0000000000 0.8790000000 0.6360000000 0.3800000000  Biso 1.0 H  4 a
O7   1.0000000000 0.3564000000 0.7511000000 0.2215000000  Biso 1.0 O  4 a
O8   1.0000000000 0.4171000000 0.2527000000 0.2362000000  Biso 1.0 O  4 a
O9   1.0000000000 0.6490000000 0.5575000000 0.2371000000  Biso 1.0 O  4 a
O10  1.0000000000 0.1002000000 0.0611000000 0.0788000000  Biso 1.0 O  4 a
O11  1.0000000000 0.2937000000 0.4880000000 0.0794000000  Biso 1.0 O  4 a
O12  1.0000000000 0.4019000000 0.9879000000 0.0748000000  Biso 1.0 O  4 a
O13  1.0000000000 0.0980000000 0.8653000000 0.9340000000  Biso 1.0 O  4 a
O14  1.0000000000 0.2203000000 0.3707000000 0.9350000000  Biso 1.0 O  4 a
O15  1.0000000000 0.4121000000 0.7932000000 0.9349000000  Biso 1.0 O  4 a
Si16 1.0000000000 0.2529000000 0.0296000000 0.1897000000  Biso 1.0 Si 4 a
Si17 1.0000000000 0.4249000000 0.5156000000 0.1907000000  Biso 1.0 Si 4 a
