# 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:  AlCH30NO20S2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC30DE20F2_oP220_29_a_a_30a_a_20a_2a-001

# Last updated on 2024/08/01

data_Al4C4H120N4O80S8
_pd_phase_name Al4C4H120N4O80S8
_cell_length_a  12.5700000000
_cell_length_b  12.3300000000
_cell_length_c  12.3800000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pca2_{1}'
_symmetry_Int_Tables_Number  29
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  x+1/2,-y,z
  4  -x+1/2,y,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
Al1 1.0000000000 0.0060000000 0.2590000000 0.2560000000  Biso 1.0 Al 4 a
C2 1.0000000000 0.0470000000 0.7700000000 0.2800000000  Biso 1.0 C 4 a
H10 1.0000000000 0.0590000000 0.5420000000 0.7680000000  Biso 1.0 H 4 a
H11 1.0000000000 0.0260000000 0.1800000000 0.4500000000  Biso 1.0 H 4 a
H12 1.0000000000 0.0240000000 0.6980000000 0.9600000000  Biso 1.0 H 4 a
H13 1.0000000000 0.0250000000 0.1920000000 0.0480000000  Biso 1.0 H 4 a
H14 1.0000000000 0.0210000000 0.6800000000 0.5470000000  Biso 1.0 H 4 a
H15 1.0000000000 0.0060000000 0.0120000000 0.5020000000  Biso 1.0 H 4 a
H16 1.0000000000 0.1360000000 0.0600000000 0.5070000000  Biso 1.0 H 4 a
H17 1.0000000000 0.2470000000 0.3850000000 0.5570000000  Biso 1.0 H 4 a
H18 1.0000000000 0.2430000000 0.2640000000 0.0120000000  Biso 1.0 H 4 a
H19 1.0000000000 0.2250000000 0.4880000000 0.7520000000  Biso 1.0 H 4 a
H20 1.0000000000 0.1830000000 0.4800000000 0.8850000000  Biso 1.0 H 4 a
H21 1.0000000000 0.0040000000 0.5030000000 0.5020000000  Biso 1.0 H 4 a
H22 1.0000000000 0.1390000000 0.5520000000 0.4900000000  Biso 1.0 H 4 a
H23 1.0000000000 0.2490000000 0.7570000000 0.4900000000  Biso 1.0 H 4 a
H24 1.0000000000 0.2440000000 0.8930000000 0.4450000000  Biso 1.0 H 4 a
H25 1.0000000000 0.2490000000 0.0100000000 0.7430000000  Biso 1.0 H 4 a
H26 1.0000000000 0.2020000000 0.0020000000 0.1080000000  Biso 1.0 H 4 a
H27 1.0000000000 0.1200000000 0.7840000000 0.3400000000  Biso 1.0 H 4 a
H28 1.0000000000 0.0330000000 0.8400000000 0.2450000000  Biso 1.0 H 4 a
H29 1.0000000000 0.0830000000 0.7100000000 0.2250000000  Biso 1.0 H 4 a
H30 1.0000000000 0.1190000000 0.2750000000 0.6650000000  Biso 1.0 H 4 a
H3 1.0000000000 0.2100000000 0.2370000000 0.3050000000  Biso 1.0 H 4 a
H31 1.0000000000 0.0170000000 0.3300000000 0.7550000000  Biso 1.0 H 4 a
H32 1.0000000000 0.0800000000 0.2050000000 0.7750000000  Biso 1.0 H 4 a
H4 1.0000000000 0.1990000000 0.2770000000 0.1750000000  Biso 1.0 H 4 a
H5 1.0000000000 0.1960000000 0.7220000000 0.6930000000  Biso 1.0 H 4 a
H6 1.0000000000 0.1930000000 0.7740000000 0.8250000000  Biso 1.0 H 4 a
H7 1.0000000000 0.0760000000 0.0570000000 0.2350000000  Biso 1.0 H 4 a
H8 1.0000000000 0.0480000000 0.9530000000 0.7810000000  Biso 1.0 H 4 a
H9 1.0000000000 0.0700000000 0.4550000000 0.2200000000  Biso 1.0 H 4 a
N33 1.0000000000 0.0450000000 0.2680000000 0.7110000000  Biso 1.0 N 4 a
O34 1.0000000000 0.1360000000 0.0400000000 0.8110000000  Biso 1.0 O 4 a
O35 1.0000000000 0.2400000000 0.0220000000 0.9780000000  Biso 1.0 O 4 a
O36 1.0000000000 0.0640000000 0.0960000000 0.9760000000  Biso 1.0 O 4 a
O37 1.0000000000 0.1990000000 0.2020000000 0.9040000000  Biso 1.0 O 4 a
O38 1.0000000000 0.1690000000 0.5280000000 0.1900000000  Biso 1.0 O 4 a
O39 1.0000000000 0.2250000000 0.5100000000 0.0110000000  Biso 1.0 O 4 a
O40 1.0000000000 0.0610000000 0.6100000000 0.0460000000  Biso 1.0 O 4 a
O41 1.0000000000 0.2310000000 0.6840000000 0.0970000000  Biso 1.0 O 4 a
O42 1.0000000000 0.1530000000 0.2570000000 0.2360000000  Biso 1.0 O 4 a
O43 1.0000000000 0.1450000000 0.7480000000 0.7590000000  Biso 1.0 O 4 a
O44 1.0000000000 0.0120000000 0.1050000000 0.2580000000  Biso 1.0 O 4 a
O45 1.0000000000 0.0030000000 0.4050000000 0.2470000000  Biso 1.0 O 4 a
O46 1.0000000000 0.0070000000 0.2420000000 0.3970000000  Biso 1.0 O 4 a
O47 1.0000000000 -0.0000000000 0.2560000000 0.0980000000  Biso 1.0 O 4 a
O48 1.0000000000 0.2280000000 0.3020000000 0.5910000000  Biso 1.0 O 4 a
O49 1.0000000000 0.1540000000 0.4560000000 0.8010000000  Biso 1.0 O 4 a
O50 1.0000000000 0.2350000000 0.8080000000 0.4250000000  Biso 1.0 O 4 a
O51 1.0000000000 0.1740000000 0.9880000000 0.1820000000  Biso 1.0 O 4 a
O52 1.0000000000 0.0570000000 0.0860000000 0.5210000000  Biso 1.0 O 4 a
O53 1.0000000000 0.0530000000 0.5770000000 0.4720000000  Biso 1.0 O 4 a
S54 1.0000000000 0.1630000000 0.0880000000 0.9150000000  Biso 1.0 S 4 a
S55 1.0000000000 0.1710000000 0.5810000000 0.0850000000  Biso 1.0 S 4 a
