# 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_oP168_29_14a_10a_6a_12a-001

# Last updated on 2024/08/01

data_C56H40N24O48
_pd_phase_name C56H40N24O48
_cell_length_a  14.9100000000
_cell_length_b  6.0340000000
_cell_length_c  19.6800000000
_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
C10 1.0000000000 0.3867500000 0.1064000000 0.7827300000  Biso 1.0 C 4 a
C1 1.0000000000 0.6192400000 0.0943000000 0.5551700000  Biso 1.0 C 4 a
C11 1.0000000000 0.4276200000 0.2760000000 0.8178900000  Biso 1.0 C 4 a
C12 1.0000000000 0.3735400000 0.4064000000 0.8584300000  Biso 1.0 C 4 a
C13 1.0000000000 0.2806500000 0.3830000000 0.8647200000  Biso 1.0 C 4 a
C14 1.0000000000 0.2234000000 0.5223000000 0.9110000000  Biso 1.0 C 4 a
C2 1.0000000000 0.6730500000 0.2292000000 0.5949600000  Biso 1.0 C 4 a
C3 1.0000000000 0.6323400000 0.4000000000 0.6292300000  Biso 1.0 C 4 a
C4 1.0000000000 0.5412800000 0.4409000000 0.6249800000  Biso 1.0 C 4 a
C5 1.0000000000 0.4916100000 0.2934000000 0.5871500000  Biso 1.0 C 4 a
C6 1.0000000000 0.5263700000 0.1157000000 0.5497100000  Biso 1.0 C 4 a
C7 1.0000000000 0.4682000000 0.9735000000 0.5052000000  Biso 1.0 C 4 a
C8 1.0000000000 0.2460100000 0.2075000000 0.8269100000  Biso 1.0 C 4 a
C9 1.0000000000 0.2956500000 0.0641000000 0.7872100000  Biso 1.0 C 4 a
H15 1.0000000000 0.7390000000 0.2000000000 0.5971000000  Biso 1.0 H 4 a
H16 1.0000000000 0.5110000000 0.5470000000 0.6521000000  Biso 1.0 H 4 a
H17 1.0000000000 0.4940000000 0.9350000000 0.4642000000  Biso 1.0 H 4 a
H18 1.0000000000 0.4530000000 0.8230000000 0.5290000000  Biso 1.0 H 4 a
H19 1.0000000000 0.4130000000 0.0550000000 0.4935000000  Biso 1.0 H 4 a
H20 1.0000000000 0.2710000000 0.9310000000 0.7633000000  Biso 1.0 H 4 a
H21 1.0000000000 0.4881000000 0.3040000000 0.8157000000  Biso 1.0 H 4 a
H22 1.0000000000 0.2580000000 0.5670000000 0.9501000000  Biso 1.0 H 4 a
H23 1.0000000000 0.1690000000 0.4470000000 0.9263000000  Biso 1.0 H 4 a
H24 1.0000000000 0.2070000000 0.6610000000 0.8857000000  Biso 1.0 H 4 a
N25 1.0000000000 0.6665100000 0.9202000000 0.5168200000  Biso 1.0 N 4 a
N26 1.0000000000 0.6870900000 0.0641000000 0.6710500000  Biso 1.0 N 4 a
N27 1.0000000000 0.3934100000 0.3239000000 0.5887500000  Biso 1.0 N 4 a
N28 1.0000000000 0.1480200000 0.1682000000 0.8278700000  Biso 1.0 N 4 a
N29 1.0000000000 0.4420300000 0.0641000000 0.7391500000  Biso 1.0 N 4 a
N30 1.0000000000 0.4201700000 0.5804000000 0.8975200000  Biso 1.0 N 4 a
O31 1.0000000000 0.6307900000 0.7372000000 0.5125000000  Biso 1.0 O 4 a
O32 1.0000000000 0.7391200000 0.9681000000 0.4916200000  Biso 1.0 O 4 a
O33 1.0000000000 0.7523900000 0.4670000000 0.6999100000  Biso 1.0 O 4 a
O34 1.0000000000 0.6644700000 0.7428000000 0.6746200000  Biso 1.0 O 4 a
O35 1.0000000000 0.3634000000 0.5025000000 0.5699200000  Biso 1.0 O 4 a
O36 1.0000000000 0.3481000000 0.0650000000 0.6104200000  Biso 1.0 O 4 a
O37 1.0000000000 0.1223700000 0.9810000000 0.8414100000  Biso 1.0 O 4 a
O38 1.0000000000 0.0986400000 0.3236000000 0.8141700000  Biso 1.0 O 4 a
O39 1.0000000000 0.4134500000 0.7781000000 0.7259100000  Biso 1.0 O 4 a
O40 1.0000000000 0.5133200000 0.0383000000 0.7186100000  Biso 1.0 O 4 a
O41 1.0000000000 0.4911600000 0.5305000000 0.9252100000  Biso 1.0 O 4 a
O42 1.0000000000 0.3862100000 0.7659000000 0.8991900000  Biso 1.0 O 4 a
