# 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 clinochlore S55

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B5C4D2_mC112_15_a3ef_5f_4f_2f-001

# Last updated on 2024/08/01

data_Mg24O40Oh32Si16
_pd_phase_name Mg24O40Oh32Si16
_cell_length_a  5.3050000000
_cell_length_b  9.1890000000
_cell_length_c  28.5000000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  97.1470000000
_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
Mg1 1.0000000000 -0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Mg 4 a
Mg2 1.0000000000 -0.0000000000 0.8333300000 0.2500000000  Biso 1.0 Mg 4 e
Mg3 1.0000000000 -0.0000000000 0.1666700000 0.2500000000  Biso 1.0 Mg 4 e
Mg4 1.0000000000 -0.0000000000 0.5000000000 0.2500000000  Biso 1.0 Mg 4 e
Mg5 1.0000000000 -0.0000000000 0.3333300000 0.0000000000  Biso 1.0 Mg 8 f
O10 1.0000000000 0.7560000000 0.3333300000 0.8860000000  Biso 1.0 O 8 f
O6 1.0000000000 0.8080000000 0.1666700000 0.9610000000  Biso 1.0 O 8 f
O7 1.0000000000 0.3080000000 0.0000000000 0.9610000000  Biso 1.0 O 8 f
O8 1.0000000000 0.0060000000 0.0833300000 0.8860000000  Biso 1.0 O 8 f
O9 1.0000000000 0.5060000000 0.0830000000 0.8860000000  Biso 1.0 O 8 f
OH11 1.0000000000 0.3080000000 0.3333300000 0.9610000000  Biso 1.0 OH 8 f
OH12 1.0000000000 0.8580000000 0.0000000000 0.7890000000  Biso 1.0 OH 8 f
OH13 1.0000000000 0.8580000000 0.3333300000 0.7890000000  Biso 1.0 OH 8 f
OH14 1.0000000000 0.3580000000 0.1666700000 0.7890000000  Biso 1.0 OH 8 f
Si15 1.0000000000 0.2690000000 0.0000000000 0.9060000000  Biso 1.0 Si 8 f
Si16 1.0000000000 0.7690000000 0.1666700000 0.9060000000  Biso 1.0 Si 8 f
