-
Notifications
You must be signed in to change notification settings - Fork 0
Expand file tree
/
Copy pathNaphthalene.cif
More file actions
61 lines (58 loc) · 3.67 KB
/
Naphthalene.cif
File metadata and controls
61 lines (58 loc) · 3.67 KB
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
data_image0
_chemical_formula_structural C20H16
_chemical_formula_sum "C20 H16"
_cell_length_a 8.0846
_cell_length_b 5.9375
_cell_length_c 8.633503751716333
_cell_angle_alpha 90.0
_cell_angle_beta 124.67298781728445
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "P 1"
_space_group_IT_number 1
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C1 1.0 0.08311170784399045 0.019778553263157892 0.3301749278199513 1.0000
C C2 1.0 0.9168882930116308 0.9802214467368421 0.6698250735884399 1.0000
C C3 1.0 0.416888330658966 0.5197785465263158 0.6698251355576524 1.0000
C C4 1.0 0.5831116415522558 0.4802214416842105 0.330174875709477 1.0000
C C5 1.0 0.11354672047625396 0.16450423578947368 0.22369205244848808 1.0000
C C6 1.0 0.8864532779055282 0.8354957658947368 0.7763079489599031 1.0000
C C7 1.0 0.3864532719724045 0.664504256 0.7763080165626804 1.0000
C C8 1.0 0.6135466956724375 0.3354957322105263 0.22369199329605793 1.0000
C C9 1.0 0.04846826578659071 0.10652004715789473 0.037648541610917845 1.0000
C C10 1.0 0.9515317329764897 0.8934799545263158 0.9623514583890822 1.0000
C C11 1.0 0.4515318665924294 0.6065201532631579 0.9623515907778544 1.0000
C C12 1.0 0.5484681040005746 0.3934798349473684 0.03764842189766629 1.0000
C C13 1.0 0.07642135337603866 0.2524572075789474 0.9241487303353378 1.0000
C C14 1.0 0.9235786420575813 0.747542794105263 0.07585126825627087 1.0000
C C15 1.0 0.4235786856482661 0.7524572328421053 0.07585143162964944 1.0000
C C16 1.0 0.5764212903667392 0.2475427587368421 0.9241485838626536 1.0000
C C17 1.0 0.0128519398799152 0.19055106357894736 0.744276633381688 1.0000
C C18 1.0 0.9871480597387864 0.8094489381052631 0.2557233680267031 1.0000
C C19 1.0 0.4871480106811273 0.6905510181052631 0.25572348069799866 1.0000
C C20 1.0 0.5128519657151763 0.30944897684210526 0.7442765333859133 1.0000
H H1 1.0 0.13301441029034802 0.06835954863157895 0.4722717547145895 1.0000
H H2 1.0 0.8669855872358126 0.9316404513684211 0.5277282452854104 1.0000
H H3 1.0 0.3669856908498095 0.5683595705263158 0.5277284382350041 1.0000
H H4 1.0 0.6330142818357353 0.43164042273684206 0.4722715758489078 1.0000
H H5 1.0 0.18670841185781745 0.3267747216842105 0.2801095517090827 1.0000
H H6 1.0 0.813291580720665 0.673225283368421 0.7198904482909172 1.0000
H H7 1.0 0.31329159641012133 0.8267747536842105 0.719890468008394 1.0000
H H8 1.0 0.6867083741828827 0.1732252429473684 0.28010954466712673 1.0000
H H9 1.0 0.14995134143573102 0.41420032336842105 0.9819764319817472 1.0000
H H10 1.0 0.850048649905832 0.58579968 0.01802356801825275 1.0000
H H11 1.0 0.3500486886132374 0.9142002458947368 0.01802360322803262 1.0000
H H12 1.0 0.6499512873087432 0.08579974568421052 0.9819764080390969 1.0000
H H13 1.0 0.03729239699618392 0.3039228496842105 0.6595698576116502 1.0000
H H14 1.0 0.9627076001486786 0.6960771536842104 0.34043014379674097 1.0000
H H15 1.0 0.46270746709191257 0.8039229018947368 0.3404302240750391 1.0000
H H16 1.0 0.5372925088300681 0.19607709642105264 0.6595697871920905 1.0000