# 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:  Fe2Mg5O22(OH)2Si8 anthophyllite S44

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B5C22D2E8_oP156_62_d_c2d_2c10d_2c_4d-001

# Last updated on 2024/08/01

data_Fe8Mg20O88Oh8Si32
_pd_phase_name Fe8Mg20O88Oh8Si32
_cell_length_a  18.5440000000
_cell_length_b  18.0260000000
_cell_length_c  5.2820000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnma'
_symmetry_Int_Tables_Number  62
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-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
Mg2 1.0000000000 0.1255000000 0.2500000000 0.8930000000  Biso 1.0 Mg 4 c
O5 1.0000000000 0.7975000000 0.2500000000 0.4595000000  Biso 1.0 O 4 c
O6 1.0000000000 0.9536000000 0.2500000000 0.7780000000  Biso 1.0 O 4 c
OH17 1.0000000000 0.1831000000 0.2500000000 0.5573000000  Biso 1.0 OH 4 c
OH18 1.0000000000 0.0697000000 0.2500000000 0.2270000000  Biso 1.0 OH 4 c
Fe1 1.0000000000 0.1239000000 0.9906000000 0.3897000000  Biso 1.0 Fe 8 d
Mg3 1.0000000000 0.1251000000 0.1634000000 0.3930000000  Biso 1.0 Mg 8 d
Mg4 1.0000000000 0.1250000000 0.0731000000 0.8916000000  Biso 1.0 Mg 8 d
O10 1.0000000000 0.0631000000 0.0772000000 0.2209000000  Biso 1.0 O 8 d
O11 1.0000000000 0.1868000000 0.9988000000 0.0743000000  Biso 1.0 O 8 d
O12 1.0000000000 0.0668000000 0.9932000000 0.7092000000  Biso 1.0 O 8 d
O13 1.0000000000 0.1973000000 0.8822000000 0.3321000000  Biso 1.0 O 8 d
O14 1.0000000000 0.0504000000 0.8882000000 0.0565000000  Biso 1.0 O 8 d
O15 1.0000000000 0.2003000000 0.8690000000 0.8288000000  Biso 1.0 O 8 d
O16 1.0000000000 0.0486000000 0.8596000000 0.5504000000  Biso 1.0 O 8 d
O7 1.0000000000 0.1825000000 0.1635000000 0.0599000000  Biso 1.0 O 8 d
O8 1.0000000000 0.0682000000 0.1636000000 0.7275000000  Biso 1.0 O 8 d
O9 1.0000000000 0.1857000000 0.0773000000 0.5630000000  Biso 1.0 O 8 d
Si19 1.0000000000 0.2305000000 0.8345000000 0.5670000000  Biso 1.0 Si 8 d
Si20 1.0000000000 0.0186000000 0.8336000000 0.2743000000  Biso 1.0 Si 8 d
Si21 1.0000000000 0.2271000000 0.9202000000 0.0637000000  Biso 1.0 Si 8 d
Si22 1.0000000000 0.0245000000 0.9183000000 0.7754000000  Biso 1.0 Si 8 d
