# 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:  (H2O)Mg6O11(OH)6Si4 chrysotile S45

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB6C11D6E4_mC112_12_e_gi2j_i5j_2i2j_2j-001

# Last updated on 2024/08/01

data_H4Mg24O44Oh24Si16
_pd_phase_name H4Mg24O44Oh24Si16
_cell_length_a  15.3107600000
_cell_length_b  18.5000000000
_cell_length_c  5.3300000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  107.0712100000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/m'
_symmetry_Int_Tables_Number  12
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  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-y+1/2,z
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
H1 1.0000000000 0.2500000000 0.2500000000 0.0000000000  Biso 1.0 H 4 e
Mg2 1.0000000000 0.0000000000 0.7500000000 0.0000000000  Biso 1.0 Mg 4 g
Mg3 1.0000000000 0.6800000000 -0.0000000000 0.2800000000  Biso 1.0 Mg 4 i
O6 1.0000000000 0.1000000000 0.0000000000 0.1000000000  Biso 1.0 O 4 i
OH12 1.0000000000 0.2500000000 0.0000000000 0.5500000000  Biso 1.0 OH 4 i
OH13 1.0000000000 0.6000000000 0.0000000000 0.6000000000  Biso 1.0 OH 4 i
Mg4 1.0000000000 0.6800000000 0.1700000000 0.7800000000  Biso 1.0 Mg 8 j
Mg5 1.0000000000 0.6800000000 0.0800000000 0.2800000000  Biso 1.0 Mg 8 j
O10 1.0000000000 0.2500000000 0.9200000000 0.0500000000  Biso 1.0 O 8 j
O11 1.0000000000 0.2500000000 0.8300000000 0.5500000000  Biso 1.0 O 8 j
O7 1.0000000000 0.6000000000 0.3700000000 0.7500000000  Biso 1.0 O 8 j
O8 1.0000000000 0.6000000000 0.3700000000 0.2500000000  Biso 1.0 O 8 j
O9 1.0000000000 0.6000000000 0.2500000000 0.6000000000  Biso 1.0 O 8 j
OH14 1.0000000000 0.6000000000 0.1700000000 0.1000000000  Biso 1.0 OH 8 j
OH15 1.0000000000 0.6000000000 0.0800000000 0.6000000000  Biso 1.0 OH 8 j
Si16 1.0000000000 0.1300000000 0.9200000000 0.0300000000  Biso 1.0 Si 8 j
Si17 1.0000000000 0.6300000000 0.3300000000 0.5300000000  Biso 1.0 Si 8 j
