# 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:  C11H7 pentacene

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A11B7_aP72_2_22i_14i-001

# Last updated on 2024/08/01

data_C44H28
_pd_phase_name C44H28
_cell_length_a  7.9300000000
_cell_length_b  6.1400000000
_cell_length_c  14.9045017095
_cell_angle_alpha  100.5334078523
_cell_angle_beta  83.1806663664
_cell_angle_gamma  85.8000000000
_symmetry_space_group_name_H-M  'P-1'
_symmetry_Int_Tables_Number  2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -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
C10 1.0000000000 0.7062000000 0.7366000000 0.2786000000  Biso 1.0 C 2 i
C1 1.0000000000 0.7413000000 0.0183000000 0.4071000000  Biso 1.0 C 2 i
C11 1.0000000000 0.6813000000 0.8200000000 0.3706000000  Biso 1.0 C 2 i
C12 1.0000000000 0.1613000000 0.5733000000 0.4014000000  Biso 1.0 C 2 i
C13 1.0000000000 0.1749000000 0.6805000000 0.3286000000  Biso 1.0 C 2 i
C14 1.0000000000 0.2776000000 0.5876000000 0.2434000000  Biso 1.0 C 2 i
C15 1.0000000000 0.2896000000 0.7010000000 0.1686000000  Biso 1.0 C 2 i
C16 1.0000000000 0.3964000000 0.6062000000 0.0846000000  Biso 1.0 C 2 i
C17 1.0000000000 0.4131000000 0.7138000000 0.0100000000  Biso 1.0 C 2 i
C18 1.0000000000 0.4868000000 0.3794000000 0.0754000000  Biso 1.0 C 2 i
C19 1.0000000000 0.4620000000 0.2743000000 0.1483000000  Biso 1.0 C 2 i
C20 1.0000000000 0.3719000000 0.3652000000 0.2342000000  Biso 1.0 C 2 i
C2 1.0000000000 0.8216000000 0.1361000000 0.3491000000  Biso 1.0 C 2 i
C21 1.0000000000 0.3455000000 0.2570000000 0.3094000000  Biso 1.0 C 2 i
C22 1.0000000000 0.2571000000 0.3487000000 0.3925000000  Biso 1.0 C 2 i
C3 1.0000000000 0.8522000000 0.0604000000 0.2508000000  Biso 1.0 C 2 i
C4 1.0000000000 0.9380000000 0.1650000000 0.1894000000  Biso 1.0 C 2 i
C5 1.0000000000 0.9622000000 0.0951000000 0.0950000000  Biso 1.0 C 2 i
C6 1.0000000000 0.0590000000 0.2095000000 0.0335000000  Biso 1.0 C 2 i
C7 1.0000000000 0.9206000000 0.8773000000 0.0567000000  Biso 1.0 C 2 i
C8 1.0000000000 0.8235000000 0.7675000000 0.1225000000  Biso 1.0 C 2 i
C9 1.0000000000 0.8001000000 0.8484000000 0.2149000000  Biso 1.0 C 2 i
H23 1.0000000000 0.7200000000 0.0870000000 0.4820000000  Biso 1.0 H 2 i
H24 1.0000000000 0.8760000000 0.2940000000 0.3700000000  Biso 1.0 H 2 i
H25 1.0000000000 0.9840000000 0.3210000000 0.2180000000  Biso 1.0 H 2 i
H26 1.0000000000 0.1010000000 0.3620000000 0.0610000000  Biso 1.0 H 2 i
H27 1.0000000000 0.7800000000 0.6050000000 0.0980000000  Biso 1.0 H 2 i
H28 1.0000000000 0.6640000000 0.5730000000 0.2510000000  Biso 1.0 H 2 i
H29 1.0000000000 0.6130000000 0.7280000000 0.4200000000  Biso 1.0 H 2 i
H30 1.0000000000 0.0780000000 0.6610000000 0.4750000000  Biso 1.0 H 2 i
H31 1.0000000000 0.1120000000 0.8530000000 0.3350000000  Biso 1.0 H 2 i
H32 1.0000000000 0.2230000000 0.8730000000 0.1780000000  Biso 1.0 H 2 i
H33 1.0000000000 0.3420000000 0.8870000000 0.0200000000  Biso 1.0 H 2 i
H34 1.0000000000 0.5310000000 0.1040000000 0.1420000000  Biso 1.0 H 2 i
H35 1.0000000000 0.4140000000 0.0880000000 0.3040000000  Biso 1.0 H 2 i
H36 1.0000000000 0.2470000000 0.2650000000 0.4530000000  Biso 1.0 H 2 i
