# 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:  C7ClFeH15NO8

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A7BCD15EF12_hP444_177_7n_n_jl_15n_n_12n-001

# Last updated on 2024/08/02

data_C84Cl12Fe12H180N12O144
_pd_phase_name C84Cl12Fe12H180N12O144
_cell_length_a  25.0265000000
_cell_length_b  25.0265000000
_cell_length_c  7.7474000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P622'
_symmetry_Int_Tables_Number  177
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  y,x,-z
  8  x-y,-y,-z
  9  -x,-x+y,-z
  10  -y,-x,-z
  11  -x+y,y,-z
  12  x,x-y,-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
Fe9 1.0000000000 0.7683100000 0.0000000000 0.0000000000  Biso 1.0 Fe 6 j
Fe10 1.0000000000 0.8638400000 0.1361600000 0.0000000000  Biso 1.0 Fe 6 l
C1 1.0000000000 0.7415000000 0.6517000000 0.8222000000  Biso 1.0 C 12 n
C2 1.0000000000 0.9184000000 0.6988000000 0.6854000000  Biso 1.0 C 12 n
C3 1.0000000000 0.6947000000 0.5948000000 0.7239000000  Biso 1.0 C 12 n
C4 1.0000000000 0.8717000000 0.8208000000 0.7283000000  Biso 1.0 C 12 n
C5 1.0000000000 0.6284000000 0.5674000000 0.7828000000  Biso 1.0 C 12 n
C6 1.0000000000 0.5986000000 0.5025000000 0.7330000000  Biso 1.0 C 12 n
C7 1.0000000000 0.6454000000 0.4829000000 0.7570000000  Biso 1.0 C 12 n
Cl8 1.0000000000 0.6828200000 0.5169500000 0.2495000000  Biso 1.0 Cl 12 n
H11 1.0000000000 0.9294000000 0.6669000000 0.7067000000  Biso 1.0 H 12 n
H12 1.0000000000 0.9442000000 0.7260000000 0.5925000000  Biso 1.0 H 12 n
H13 1.0000000000 0.8749000000 0.6792000000 0.6516000000  Biso 1.0 H 12 n
H14 1.0000000000 0.6972000000 0.6052000000 0.5984000000  Biso 1.0 H 12 n
H15 1.0000000000 0.8510000000 0.8437000000 0.6955000000  Biso 1.0 H 12 n
H16 1.0000000000 0.8656000000 0.7910000000 0.6375000000  Biso 1.0 H 12 n
H17 1.0000000000 0.9159000000 0.8496000000 0.7435000000  Biso 1.0 H 12 n
H18 1.0000000000 0.6263000000 0.5715000000 0.9094000000  Biso 1.0 H 12 n
H19 1.0000000000 0.6084000000 0.5882000000 0.7255000000  Biso 1.0 H 12 n
H20 1.0000000000 0.5852000000 0.4974000000 0.6108000000  Biso 1.0 H 12 n
H21 1.0000000000 0.5620000000 0.4775000000 0.8062000000  Biso 1.0 H 12 n
H22 1.0000000000 0.6422000000 0.4540000000 0.6650000000  Biso 1.0 H 12 n
H23 1.0000000000 0.6405000000 0.4628000000 0.8707000000  Biso 1.0 H 12 n
H24 1.0000000000 0.7297000000 0.5500000000 0.8453000000  Biso 1.0 H 12 n
H25 1.0000000000 0.7300000000 0.5431000000 0.6541000000  Biso 1.0 H 12 n
N26 1.0000000000 0.7073000000 0.5442000000 0.7460000000  Biso 1.0 N 12 n
O27 1.0000000000 0.7245000000 0.6898000000 0.8548000000  Biso 1.0 O 12 n
O28 1.0000000000 0.9280000000 0.7341000000 0.8395000000  Biso 1.0 O 12 n
O29 1.0000000000 0.7930000000 0.6566000000 0.8600000000  Biso 1.0 O 12 n
O30 1.0000000000 0.8466000000 0.7893000000 0.8839000000  Biso 1.0 O 12 n
O31 1.0000000000 0.6470000000 0.4534000000 0.1939000000  Biso 1.0 O 12 n
O32 1.0000000000 0.6357000000 0.4579000000 0.3070000000  Biso 1.0 O 12 n
O33 1.0000000000 0.7183000000 0.5538000000 0.1086000000  Biso 1.0 O 12 n
O34 1.0000000000 0.7177000000 0.5080000000 0.1129000000  Biso 1.0 O 12 n
O35 1.0000000000 0.7211000000 0.5212000000 0.3909000000  Biso 1.0 O 12 n
O36 1.0000000000 0.7260000000 0.5482000000 0.3880000000  Biso 1.0 O 12 n
O37 1.0000000000 0.6401000000 0.5366000000 0.3041000000  Biso 1.0 O 12 n
O38 1.0000000000 0.6586000000 0.5534000000 0.1860000000  Biso 1.0 O 12 n
