# 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:  Al5Fe2H2O12Si2 staurolite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A5B2C2D10E2_mC84_12_acghj_bdi_2i_5j_j-001

# Last updated on 2024/08/01

data_Al20Fe8H8O40Si8
_pd_phase_name Al20Fe8H8O40Si8
_cell_length_a  7.8713000000
_cell_length_b  16.6204000000
_cell_length_c  5.6560000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_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
Al1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Al 2 a
Fe6 1.0000000000 0.0000000000 0.5000000000 -0.0000000000  Biso 1.0 Fe 2 b
Al2 1.0000000000 -0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Al 2 c
Fe7 1.0000000000 -0.0000000000 0.5000000000 0.5000000000  Biso 1.0 Fe 2 d
Al3 1.0000000000 -0.0000000000 0.6751100000 0.0000000000  Biso 1.0 Al 4 g
Al4 1.0000000000 -0.0000000000 0.6747700000 0.5000000000  Biso 1.0 Al 4 h
Fe8 1.0000000000 0.3928100000 0.0000000000 0.2481500000  Biso 1.0 Fe 4 i
H10 1.0000000000 0.2343800000 0.0000000000 0.5342800000  Biso 1.0 H 4 i
H9 1.0000000000 0.2327400000 0.0000000000 0.9631300000  Biso 1.0 H 4 i
Al5 1.0000000000 0.7635600000 0.9104200000 0.2512200000  Biso 1.0 Al 8 j
O11 1.0000000000 0.7556900000 0.6615300000 0.0152700000  Biso 1.0 O 8 j
O12 1.0000000000 0.7551900000 0.6612700000 0.4839100000  Biso 1.0 O 8 j
O13 1.0000000000 0.5014300000 0.5891700000 0.2470200000  Biso 1.0 O 8 j
O14 1.0000000000 0.5215600000 0.7492500000 0.2500200000  Biso 1.0 O 8 j
O15 1.0000000000 0.0274100000 0.6000400000 0.2494400000  Biso 1.0 O 8 j
Si16 1.0000000000 0.6341400000 0.6661200000 0.2490200000  Biso 1.0 Si 8 j
