# 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:  Mg3O5(OH)4Si2 chrysotile

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B5C4D2_mC56_9_3a_5a_4a_2a-001

# Last updated on 2024/08/01

data_Mg12O20Oh16Si8
_pd_phase_name Mg12O20Oh16Si8
_cell_length_a  5.3400000000
_cell_length_b  9.2410000000
_cell_length_c  15.9466848583
_cell_angle_alpha  90.0000000000
_cell_angle_beta  113.1828554744
_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
Mg1 1.0000000000 0.6155000000 0.4480000000 0.2303000000  Biso 1.0 Mg 4 a
Mg2 1.0000000000 0.1074000000 0.6271000000 0.2327000000  Biso 1.0 Mg 4 a
Mg3 1.0000000000 0.6022000000 0.7735000000 0.2204000000  Biso 1.0 Mg 4 a
O4 1.0000000000 0.5726000000 0.4478000000 0.0000000000  Biso 1.0 O 4 a
O5 1.0000000000 0.7410000000 0.7250000000 0.0023000000  Biso 1.0 O 4 a
O6 1.0000000000 0.2458000000 0.6714000000 0.0063000000  Biso 1.0 O 4 a
O7 1.0000000000 0.6998000000 0.6096000000 0.1560000000  Biso 1.0 O 4 a
O8 1.0000000000 0.6870000000 0.2870000000 0.1550000000  Biso 1.0 O 4 a
OH10 1.0000000000 0.5186000000 0.9470000000 0.2791000000  Biso 1.0 OH 4 a
OH11 1.0000000000 0.7141000000 0.9553000000 0.1807000000  Biso 1.0 OH 4 a
OH12 1.0000000000 0.9985000000 0.7916000000 0.2960000000  Biso 1.0 OH 4 a
OH9 1.0000000000 0.5177000000 0.6130000000 0.2878000000  Biso 1.0 OH 4 a
Si13 1.0000000000 0.5667000000 0.6141000000 0.0410000000  Biso 1.0 Si 4 a
Si14 1.0000000000 0.5608000000 0.2835000000 0.0400000000  Biso 1.0 Si 4 a
