# 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:  C7H5N3O6 2-4-6 trinitrotoluene

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A7B5C3D6_mP168_14_14e_10e_6e_12e-001

# Last updated on 2024/08/01

data_C56H40N24O48
_pd_phase_name C56H40N24O48
_cell_length_a  29.5820433876
_cell_length_b  6.0340000000
_cell_length_c  14.9113000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  138.5655453925
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-y+1/2,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
C10 1.0000000000 0.9012100000 0.8481500000 0.5992500000  Biso 1.0 C 4 e
C1 1.0000000000 0.5482000000 0.2157800000 0.6666900000  Biso 1.0 C 4 e
C11 1.0000000000 0.8602800000 0.9798400000 0.5923000000  Biso 1.0 C 4 e
C12 1.0000000000 0.8247800000 0.1494700000 0.4984400000  Biso 1.0 C 4 e
C13 1.0000000000 0.8294200000 0.1908200000 0.4141300000  Biso 1.0 C 4 e
C14 1.0000000000 0.8693600000 0.0475300000 0.4238200000  Biso 1.0 C 4 e
C2 1.0000000000 0.5925900000 0.3586500000 0.7911600000  Biso 1.0 C 4 e
C3 1.0000000000 0.5979700000 0.3370700000 0.8925400000  Biso 1.0 C 4 e
C4 1.0000000000 0.6376200000 0.4726900000 0.0054700000  Biso 1.0 C 4 e
C5 1.0000000000 0.6717500000 0.6452900000 0.0152800000  Biso 1.0 C 4 e
C6 1.0000000000 0.6677000000 0.6860000000 0.9179400000  Biso 1.0 C 4 e
C7 1.0000000000 0.6298300000 0.5367400000 0.8118800000  Biso 1.0 C 4 e
C8 1.0000000000 0.9542200000 0.7318400000 0.5283700000  Biso 1.0 C 4 e
C9 1.0000000000 0.9075300000 0.8717500000 0.5154300000  Biso 1.0 C 4 e
H15 1.0000000000 0.5360000000 0.2960000000 0.5941000000  Biso 1.0 H 4 e
H16 1.0000000000 0.5716000000 0.0730000000 0.6847000000  Biso 1.0 H 4 e
H17 1.0000000000 0.5068000000 0.1780000000 0.6356000000  Biso 1.0 H 4 e
H18 1.0000000000 0.6411000000 0.4480000000 0.0735000000  Biso 1.0 H 4 e
H19 1.0000000000 0.6921000000 0.8050000000 0.9268000000  Biso 1.0 H 4 e
H20 1.0000000000 0.9311000000 0.5980000000 0.4757000000  Biso 1.0 H 4 e
H21 1.0000000000 0.9698000000 0.8150000000 0.5004000000  Biso 1.0 H 4 e
H22 1.0000000000 0.9951000000 0.6930000000 0.6211000000  Biso 1.0 H 4 e
H23 1.0000000000 0.8576000000 0.9550000000 0.6521000000  Biso 1.0 H 4 e
H24 1.0000000000 0.8048000000 0.3110000000 0.3517000000  Biso 1.0 H 4 e
N25 1.0000000000 0.5597200000 0.1620700000 0.8824400000  Biso 1.0 N 4 e
N26 1.0000000000 0.7135600000 0.7936600000 0.1325700000  Biso 1.0 N 4 e
N27 1.0000000000 0.6318800000 0.5676600000 0.7166800000  Biso 1.0 N 4 e
N28 1.0000000000 0.9403000000 0.6752300000 0.7043100000  Biso 1.0 N 4 e
N29 1.0000000000 0.7813800000 0.2930900000 0.4891300000  Biso 1.0 N 4 e
N30 1.0000000000 0.8703900000 0.0869800000 0.3276900000  Biso 1.0 N 4 e
O31 1.0000000000 0.5550500000 0.9799400000 0.8391700000  Biso 1.0 O 4 e
O32 1.0000000000 0.5350100000 0.2082900000 0.9190700000  Biso 1.0 O 4 e
O33 1.0000000000 0.7427000000 0.7132700000 0.2410900000  Biso 1.0 O 4 e
O34 1.0000000000 0.7168200000 0.9887100000 0.1144300000  Biso 1.0 O 4 e
O35 1.0000000000 0.6122300000 0.7446900000 0.6569500000  Biso 1.0 O 4 e
O36 1.0000000000 0.6547100000 0.4138700000 0.7060800000  Biso 1.0 O 4 e
O37 1.0000000000 0.9417600000 0.4889700000 0.6728200000  Biso 1.0 O 4 e
O38 1.0000000000 0.9685400000 0.7266900000 0.8166900000  Biso 1.0 O 4 e
O39 1.0000000000 0.7604700000 0.2178400000 0.5292100000  Biso 1.0 O 4 e
O40 1.0000000000 0.7685800000 0.4791600000 0.4415900000  Biso 1.0 O 4 e
O41 1.0000000000 0.8576600000 0.9303600000 0.2593000000  Biso 1.0 O 4 e
O42 1.0000000000 0.8830000000 0.2754500000 0.3209200000  Biso 1.0 O 4 e
