
data_test1
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   7.7945(17)
_cell_length_b                   12.8530(19)
_cell_length_c                   12.987(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.038(18)
_cell_angle_gamma                90
_cell_volume                     1250.43
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O4 O 0.78354(17) 0.69580(9) 0.07466(11)
H4 H 0.6990 0.6813 0.1006
O5 O 0.72144(18) 0.85753(10) 0.11523(11)
C9 C 0.9564(3) 0.83024(16) 0.03257(17)
H9A H 0.9213 0.8172 -0.0448
H9B H 1.0645 0.7905 0.0665
H9C H 0.9799 0.9046 0.0459
C8 C 0.8093(2) 0.79729(13) 0.07839(14)
O8 O 0.53453(16) 0.62427(9) 0.15146(10)
N7 N 0.4263(2) 0.77776(11) 0.19275(12)
H7A H 0.5021 0.8129 0.1670
H7B H 0.3504 0.8110 0.2200
N6 N 0.3081(2) 0.62359(11) 0.22857(13)
H6D H 0.3042 0.5552 0.2270
H6E H 0.2336 0.6587 0.2554
C7 C 0.4265(2) 0.67388(13) 0.19037(13)
O3 O 0.19482(17) 0.89874(9) 0.29487(10)
N5 N -0.04541(18) 0.90698(10) 0.36131(11)
H5 H -0.0392 0.9754 0.3618
N0AA N 0.06932(18) 0.74552(11) 0.32482(11)
C2 C -0.0571(2) 0.69933(13) 0.35900(13)
C4 C -0.1832(2) 0.75551(13) 0.39580(14)
H4 H -0.2715 0.7202 0.4204
C5 C -0.1766(2) 0.86122(13) 0.39558(13)
C1 C 0.0788(2) 0.85167(13) 0.32566(14)
C3 C -0.0607(3) 0.58297(13) 0.35740(16)
H3A H -0.0135 0.5576 0.2995
H3B H -0.1839 0.5588 0.3455
H3C H 0.0128 0.5563 0.4261
C6 C -0.3058(2) 0.93047(14) 0.42870(15)
H6A H -0.2401 0.9837 0.4781
H6B H -0.3779 0.8890 0.4645
H6C H -0.3841 0.9641 0.3652

#END

data_test2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4
_space_group_name_Hall           'P 2yb'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a                   7.9253(16)
_cell_length_b                   5.9962(14)
_cell_length_c                   8.433(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.551(18)
_cell_angle_gamma                90
_cell_volume                     367.37
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
F1 F 0.63877(12) 0.3583(6) 0.99126(11)
F2 F 0.86189(16) 0.3591(6) 1.26338(12)
H1F H 0.749(4) 0.35(3) 1.139(4)
O1 O 0.28985(14) 0.3536(8) 0.58953(14)
N1 N 0.27750(15) 0.3520(8) 0.85578(14)
H1 H 0.3956 0.3507 0.9066
N2 N 0.00935(15) 0.3531(7) 0.60382(14)
H2 H -0.0456 0.3536 0.4929
C3 C -0.00910(19) 0.3518(8) 0.87567(18)
H3 H -0.0790 0.3489 0.9418
C4 C -0.09431(18) 0.3537(8) 0.69610(18)
C5 C 0.2894(2) 0.3523(10) 1.14672(18)
H5A H 0.3765 0.2320 1.1771
H5B H 0.2071 0.3325 1.2038
H5C H 0.3537 0.4912 1.1822
C6 C -0.29755(19) 0.3518(10) 0.5955(2)
H6A H -0.3581 0.3375 0.6735
H6B H -0.3305 0.2281 0.5167
H6C H -0.3349 0.4884 0.5317
C1 C 0.19935(18) 0.3517(7) 0.67640(17)
C2 C 0.18143(19) 0.3542(7) 0.95492(17)

#END


data_test3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/m'
_symmetry_Int_Tables_number      11
_space_group_name_Hall           '-P 2yb'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
3 -x,-y,-z
4 x,1/2-y,z
_cell_length_a                   6.3824(14)
_cell_length_b                   8.8281(16)
_cell_length_c                   10.497(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.354(17)
_cell_angle_gamma                90.00
_cell_volume                     583.583
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S2 S 0.3578(2) 0.2500 0.63518(13)
N1 N 0.2258(4) 0.1197(3) 0.4085(3)
H1 H 0.2522 0.0331 0.4494
C1 C 0.2678(8) 0.2500 0.4777(5)
C3 C 0.1033(7) 0.2500 0.2146(5)
H3 H 0.0458 0.2500 0.1253
C4 C 0.1049(6) -0.0375(4) 0.2223(4)
H4A H 0.2364 -0.0968 0.2368
H4B H 0.0552 -0.0274 0.1294
H4C H -0.0037 -0.0890 0.2625
C2 C 0.1456(5) 0.1151(4) 0.2805(3)
N1 N 0.2258(4) 0.3803(3) 0.4085(3)
H1 H 0.2522 0.4669 0.4494
C4 C 0.1049(6) 0.5375(4) 0.2223(4)
H4A H 0.2364 0.5968 0.2368
H4B H 0.0552 0.5274 0.1294
H4C H -0.0037 0.5890 0.2625
C2 C 0.1456(5) 0.3849(4) 0.2805(3)
S3 S 0.4545(2) 0.2500 0.95208(12)
N2 N 0.5947(4) 0.1197(3) 1.1773(3)
H2A H 0.6443 0.1208 1.2605
H2B H 0.5703 0.0328 1.1365
C5 C 0.5562(7) 0.2500 1.1127(4)
N2 N 0.5947(4) 0.3803(3) 1.1773(3)
H2A H 0.6443 0.3792 1.2605
H2B H 0.5703 0.4672 1.1365
F1 F 0.7611(5) 0.1230(3) 0.4487(2)
H1A H 0.766(16) 0.2500 0.460(9)
F1 F 0.7611(5) 0.3770(3) 0.4487(2)

#END

data_test4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   8.446(3)
_cell_length_b                   14.913(4)
_cell_length_c                   6.895(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.51(3)
_cell_angle_gamma                90
_cell_volume                     850.996
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.5 0.80713(5) 0.75
S2 S 0.0 0.87158(16) 0.75
N3 N 0.1344(8) 0.7111(4) 0.7465(11)
H3 H 0.2256(8) 0.7401(4) 0.7496(11)
C4 C 0.0 0.7599(6) 0.75
C5 C 0.1371(8) 0.6207(5) 0.7386(12)
C6 C 0.2918(9) 0.5779(5) 0.7157(14)
H6a H 0.331(5) 0.607(3) 0.607(7)
H6b H 0.372(3) 0.585(4) 0.839(4)
H6c H 0.274(2) 0.5140(11) 0.687(11)
C7 C 0.0 0.5744(6) 0.75
H7 H 0.0 0.5107(6) 0.75
N3 N -0.1344(8) 0.7111(4) 0.7535(11)
H3a H -0.2256(8) 0.7401(4) 0.7504(11)
C5 C -0.1371(8) 0.6207(5) 0.7614(12)
C6 C -0.2918(9) 0.5779(5) 0.7843(14)
H6aa H -0.331(5) 0.607(3) 0.893(7)
H6ab H -0.372(3) 0.585(4) 0.661(4)
H6ac H -0.274(2) 0.5140(11) 0.813(11)

#END
