# 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:  Mg2Si2O5(OH)(H2O)1.86 (Vermiculite)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B2C5DE2_mC104_15_3f_a3e_5f_f_2f-001 

# Last updated on 2025/01/31

data_Mg2Si2O5(OH)(H2O)1.86
_pd_phase_name Mg2Si2O5(OH)(H2O)1.86
_cell_length_a  5.3490000000
_cell_length_b  9.2550000000
_cell_length_c  28.8900000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  97.1200000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z+1/2
  3  -x,-y,-z
  4  x,-y,z+1/2
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-y+1/2,-z
  8  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
Mg4  1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Mg  4 a
Mg5  1.0000000000 0.0000000000 0.1638000000 0.2500000000  Biso 1.0 Mg  4 e
Mg6  1.0000000000 0.0000000000 0.4997000000 0.2500000000  Biso 1.0 Mg  4 e
Mg7  1.0000000000 0.0000000000 0.8332000000 0.2500000000  Biso 1.0 Mg  4 e
H2O1 1.0000000000 0.3363000000 0.9736000000 0.0397000000  Biso 1.0 H2O 8 f
H2O2 1.0000000000 0.8515000000 0.8274000000 0.0412000000  Biso 1.0 H2O 8 f
H2O3 1.0000000000 0.8832000000 0.1520000000 0.0414000000  Biso 1.0 H2O 8 f
O8   1.0000000000 0.1424000000 0.0039000000 0.2132000000  Biso 1.0 O   8 f
O9   1.0000000000 0.6410000000 0.1683000000 0.2123000000  Biso 1.0 O   8 f
O10  1.0000000000 0.3579000000 0.0697000000 0.1338000000  Biso 1.0 O   8 f
O11  1.0000000000 0.8529000000 0.0964000000 0.1346000000  Biso 1.0 O   8 f
O12  1.0000000000 0.5593000000 0.3316000000 0.1339000000  Biso 1.0 O   8 f
OH13 1.0000000000 0.6420000000 0.8380000000 0.2129000000  BisOH 1.0 OH  8 f
Si14 1.0000000000 0.1042000000 0.9997000000 0.1545000000  Biso 1.0 Si  8 f
Si15 1.0000000000 0.6026000000 0.1647000000 0.1547000000  Biso 1.0 Si  8 f
