# 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:  Fe2O12S3 mikasaite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B12C3_hR34_148_2c_4f_f-001

# Last updated on 2024/08/01

data_Fe12O72S18
_pd_phase_name Fe12O72S18
_cell_length_a  8.2362000000
_cell_length_b  8.2362000000
_cell_length_c  22.1786000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'R-3'
_symmetry_Int_Tables_Number  148
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  -x,-y,-z
  5  y,-x+y,-z
  6  x-y,x,-z
  7  x+2/3,y+1/3,z+1/3
  8  -y+2/3,x-y+1/3,z+1/3
  9  -x+y+2/3,-x+1/3,z+1/3
  10  -x+2/3,-y+1/3,-z+1/3
  11  y+2/3,-x+y+1/3,-z+1/3
  12  x-y+2/3,x+1/3,-z+1/3
  13  x+1/3,y+2/3,z+2/3
  14  -y+1/3,x-y+2/3,z+2/3
  15  -x+y+1/3,-x+2/3,z+2/3
  16  -x+1/3,-y+2/3,-z+2/3
  17  y+1/3,-x+y+2/3,-z+2/3
  18  x-y+1/3,x+2/3,-z+2/3
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
Fe1 1.0000000000 0.0000000000 0.0000000000 0.1441100000  Biso 1.0 Fe 6 c
Fe2 1.0000000000 0.0000000000 -0.0000000000 0.3507000000  Biso 1.0 Fe 6 c
O3 1.0000000000 0.8609666667 0.3228333333 0.5271533333  Biso 1.0 O 18 f
O4 1.0000000000 0.8906666667 0.4117333333 0.6317633333  Biso 1.0 O 18 f
O5 1.0000000000 0.1588666667 0.4621333333 0.5769133333  Biso 1.0 O 18 f
O6 1.0000000000 0.9193666667 0.1467333333 0.5992333333  Biso 1.0 O 18 f
S7 1.0000000000 0.9571066667 0.3355933333 0.5840533333  Biso 1.0 S 18 f
