-
Notifications
You must be signed in to change notification settings - Fork 0
Expand file tree
/
Copy pathCyanamide.cif
More file actions
65 lines (62 loc) · 4.01 KB
/
Cyanamide.cif
File metadata and controls
65 lines (62 loc) · 4.01 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
62
63
64
65
data_image0
_chemical_formula_structural N16C8H16
_chemical_formula_sum "N16 C8 H16"
_cell_length_a 6.856
_cell_length_b 6.628
_cell_length_c 9.147
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_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
N N1 1.0 0.143930733663944 0.16614550844900422 0.10831716847053678 1.0000
N N2 1.0 0.8560695813885648 0.8338598355461678 0.8916825625888269 1.0000
N N3 1.0 0.356072303092182 0.8338612598068799 0.6083172449983602 1.0000
N N4 1.0 0.6439285808051343 0.16614430446590225 0.3916830217557669 1.0000
N N5 1.0 0.8560720726371062 0.6661467245021123 0.39168386574833275 1.0000
N N6 1.0 0.1439280309218203 0.333857929993965 0.6083163015196239 1.0000
N N7 1.0 0.6439286318553092 0.33385796318648164 0.8916827331365474 1.0000
N N8 1.0 0.3560692955075846 0.6661468346409174 0.10831891111839947 1.0000
N N9 1.0 0.1464685049591599 0.9971908373566687 0.35025889471958016 1.0000
N N10 1.0 0.8535310253792299 0.0028148098974049487 0.649740955504537 1.0000
N N11 1.0 0.35353214848308057 0.0028055280627640317 0.8502545282606319 1.0000
N N12 1.0 0.6464716875729288 0.997194471937236 0.1497477096315732 1.0000
N N13 1.0 0.8535346338973162 0.49718931050090526 0.1497476276374768 1.0000
N N14 1.0 0.146464762252042 0.5028159263729632 0.8502523067672461 1.0000
N N15 1.0 0.6464670638856477 0.5028056653590827 0.6497374417841916 1.0000
N N16 1.0 0.3535364542007001 0.4971928485214243 0.3502640843992566 1.0000
C C1 1.0 0.14452169778296384 0.07433786662643331 0.2347768973433913 1.0000
C C2 1.0 0.8554782701283548 0.9256677610138805 0.765223147480048 1.0000
C C3 1.0 0.3554784436989498 0.9256642607121305 0.7347791986443643 1.0000
C C4 1.0 0.6445236668611435 0.07433845654797827 0.2652221755766918 1.0000
C C5 1.0 0.8554773585180864 0.5743363352444176 0.26521780693123426 1.0000
C C6 1.0 0.14452232788798133 0.42566864514182257 0.7347821591778726 1.0000
C C7 1.0 0.6445172607934656 0.42566722842486426 0.7652177008855362 1.0000
C C8 1.0 0.3554810078763127 0.5743361179843091 0.23478459494916365 1.0000
H H1 1.0 0.2102621338973162 0.10116949155099578 0.01864958237673554 1.0000
H H2 1.0 0.7897374343640606 0.8988344508147255 0.98135044495463 1.0000
H H3 1.0 0.28974408547257874 0.8988326357875679 0.5186554094238548 1.0000
H H4 1.0 0.7102552800466744 0.10117464846107423 0.4813462096862359 1.0000
H H5 1.0 0.7897432336639439 0.6011753968014485 0.48135074122663163 1.0000
H H6 1.0 0.21025623249708286 0.3988295564272782 0.518649256586859 1.0000
H H7 1.0 0.7102590242123688 0.3988368165359083 0.9813505488138188 1.0000
H H8 1.0 0.2897397914235706 0.6011686707905853 0.01864945118618126 1.0000
H H9 1.0 0.046049260501750296 0.2824087764031382 0.09450123865748332 1.0000
H H10 1.0 0.9539509189031505 0.7175963020519011 0.9054981687985132 1.0000
H H11 1.0 0.4539432730455076 0.7176029284852142 0.5944989362632557 1.0000
H H12 1.0 0.5460559378646441 0.2824017275196138 0.4054996840494151 1.0000
H H13 1.0 0.9539503238039673 0.7824074924562463 0.4055013632885099 1.0000
H H14 1.0 0.04604908109684948 0.2175978273989137 0.5944986804416749 1.0000
H H15 1.0 0.5460438025087515 0.21759227670488834 0.9054971750300644 1.0000
H H16 1.0 0.45395616686114354 0.7824115872057936 0.09450301847600306 1.0000