# 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:  C9Fe2O9 F41

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A9B2C9_hP40_176_hi_f_hi-001

# Last updated on 2024/08/01

data_C18Fe4O18
_pd_phase_name C18Fe4O18
_cell_length_a  6.4360000000
_cell_length_b  6.4360000000
_cell_length_c  16.1230000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{3}/m'
_symmetry_Int_Tables_Number  176
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+1/2
  5  y,-x+y,z+1/2
  6  x-y,x,z+1/2
  7  -x,-y,-z
  8  y,-x+y,-z
  9  x-y,x,-z
  10  x,y,-z+1/2
  11  -y,x-y,-z+1/2
  12  -x+y,-x,-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
Fe3 1.0000000000 0.3333333333 0.6666666667 0.1717500000  Biso 1.0 Fe 4 f
C1 1.0000000000 0.3320033333 0.9097966667 0.2500000000  Biso 1.0 C 6 h
O4 1.0000000000 0.3310033333 0.0894966667 0.2500000000  Biso 1.0 O 6 h
C2 1.0000000000 0.3380033333 0.4242966667 0.1133000000  Biso 1.0 C 12 i
O5 1.0000000000 0.3441033333 0.2816966667 0.0747000000  Biso 1.0 O 12 i
