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08012N2.cif
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data_crystal
_cell_length_a 21.48990
_cell_length_b 21.49180
_cell_length_c 8.03720
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 119.99150
_symmetry_space_group_name_Hall 'P 1'
_symmetry_space_group_name_H-M 'P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_charge
C C 0.56758 0.00009 0.25000 0.0000000000
C C 0.99981 0.56761 0.25000 0.0000000000
C C 0.43234 0.43240 0.25000 0.0000000000
C C 0.43232 0.00012 0.25000 0.0000000000
C C 0.56761 0.56764 0.25000 0.0000000000
C C 0.56477 0.06435 0.25000 0.0000000000
C C 0.93560 0.50047 0.25000 0.0000000000
C C 0.49942 0.43521 0.25000 0.0000000000
C C 0.43512 0.93580 0.25000 0.0000000000
C C 0.06427 0.49962 0.25000 0.0000000000
C C 0.50050 0.56489 0.25000 0.0000000000
O O 0.62076 0.13227 0.25000 0.0000000000
O O 0.86767 0.48855 0.25000 0.0000000000
O O 0.51135 0.37921 0.25000 0.0000000000
O O 0.37915 0.86785 0.25000 0.0000000000
O O 0.13220 0.51155 0.25000 0.0000000000
O O 0.48852 0.62086 0.25000 0.0000000000
C C 0.06421 0.56496 0.25000 0.0000000000
C C 0.43512 0.49951 0.25000 0.0000000000
C C 0.50051 0.93578 0.25000 0.0000000000
C C 0.93565 0.43513 0.25000 0.0000000000
C C 0.56477 0.50055 0.25000 0.0000000000
C C 0.49942 0.06437 0.25000 0.0000000000
O O 0.13217 0.62092 0.25000 0.0000000000
O O 0.37915 0.51151 0.25000 0.0000000000
O O 0.48852 0.86783 0.25000 0.0000000000
O O 0.86770 0.37917 0.25000 0.0000000000
O O 0.62076 0.48860 0.25000 0.0000000000
O O 0.51135 0.13229 0.25000 0.0000000000
C C 0.62846 0.25708 0.25000 0.0000000000
C C 0.74286 0.37147 0.25000 0.0000000000
C C 0.62846 0.37149 0.25000 0.0000000000
C C 0.37141 0.74302 0.25000 0.0000000000
C C 0.25700 0.62863 0.25000 0.0000000000
C C 0.37142 0.62861 0.25000 0.0000000000
B B 0.58843 0.17702 0.25000 0.0000000000
B B 0.82293 0.41149 0.25000 0.0000000000
B B 0.58843 0.41153 0.25000 0.0000000000
B B 0.41145 0.82308 0.25000 0.0000000000
B B 0.17694 0.58861 0.25000 0.0000000000
B B 0.41145 0.58857 0.25000 0.0000000000
C C 0.29552 0.59124 0.25000 0.0000000000
C C 0.40880 0.70450 0.25000 0.0000000000
C C 0.29552 0.70452 0.25000 0.0000000000
C C 0.70435 0.40886 0.25000 0.0000000000
C C 0.59107 0.29559 0.25000 0.0000000000
C C 0.70435 0.29558 0.25000 0.0000000000
H H 0.46404 0.73211 0.25000 0.0000000000
H H 0.26789 0.73214 0.25000 0.0000000000
H H 0.26789 0.53599 0.25000 0.0000000000
H H 0.53581 0.26798 0.25000 0.0000000000
H H 0.73198 0.26795 0.25000 0.0000000000
H H 0.73198 0.46411 0.25000 0.0000000000
H H 0.02984 0.36155 0.14112 0.0000000000
H H 0.02984 0.36155 0.35888 0.0000000000
H H 0.36134 0.02986 0.35887 0.0000000000
H H 0.36134 0.02986 0.14113 0.0000000000
H H 0.36132 0.33172 0.14113 0.0000000000
H H 0.36132 0.33172 0.35887 0.0000000000
H H 0.66828 0.02975 0.14112 0.0000000000
H H 0.66828 0.02975 0.35888 0.0000000000
H H 0.66832 0.63860 0.35887 0.0000000000
H H 0.66832 0.63860 0.14113 0.0000000000
H H 0.97000 0.63853 0.14113 0.0000000000
H H 0.97000 0.63853 0.35888 0.0000000000
C C 0.63716 0.00119 0.25000 0.0000000000
C C 0.99860 0.63602 0.25000 0.0000000000
C C 0.36387 0.36284 0.25000 0.0000000000
H H 0.94701 0.31740 0.25000 0.0000000000
C C 0.36387 0.00128 0.25000 0.0000000000
H H 0.31730 0.94707 0.25000 0.0000000000
H H 0.31727 0.37049 0.25000 0.0000000000
C C 0.00125 0.36407 0.25000 0.0000000000
H H 0.62955 0.94697 0.25000 0.0000000000
C C 0.63720 0.63608 0.25000 0.0000000000
H H 0.62959 0.68269 0.25000 0.0000000000
H H 0.05283 0.68269 0.25000 0.0000000000
C C 0.00006 0.43249 0.25000 0.0000000000
C C 0.56758 0.00009 0.75000 0.0000000000
C C 0.99981 0.56761 0.75000 0.0000000000
C C 0.43234 0.43240 0.75000 0.0000000000
C C 0.43232 0.00012 0.75000 0.0000000000
C C 0.56761 0.56764 0.75000 0.0000000000
C C 0.56477 0.06435 0.75000 0.0000000000
C C 0.93560 0.50047 0.75000 0.0000000000
C C 0.49942 0.43521 0.75000 0.0000000000
C C 0.43512 0.93580 0.75000 0.0000000000
C C 0.06427 0.49962 0.75000 0.0000000000
C C 0.50050 0.56489 0.75000 0.0000000000
O O 0.62076 0.13227 0.75000 0.0000000000
O O 0.86767 0.48855 0.75000 0.0000000000
O O 0.51135 0.37921 0.75000 0.0000000000
O O 0.37915 0.86785 0.75000 0.0000000000
O O 0.13220 0.51155 0.75000 0.0000000000
O O 0.48852 0.62086 0.75000 0.0000000000
C C 0.06421 0.56496 0.75000 0.0000000000
C C 0.43512 0.49951 0.75000 0.0000000000
C C 0.50051 0.93578 0.75000 0.0000000000
C C 0.93565 0.43513 0.75000 0.0000000000
C C 0.56477 0.50055 0.75000 0.0000000000
C C 0.49942 0.06437 0.75000 0.0000000000
O O 0.13217 0.62092 0.75000 0.0000000000
O O 0.37915 0.51151 0.75000 0.0000000000
O O 0.48852 0.86783 0.75000 0.0000000000
O O 0.86770 0.37917 0.75000 0.0000000000
O O 0.62076 0.48860 0.75000 0.0000000000
O O 0.51135 0.13229 0.75000 0.0000000000
C C 0.62846 0.25708 0.75000 0.0000000000
C C 0.74286 0.37147 0.75000 0.0000000000
C C 0.62846 0.37149 0.75000 0.0000000000
C C 0.37141 0.74302 0.75000 0.0000000000
C C 0.25700 0.62863 0.75000 0.0000000000
C C 0.37142 0.62861 0.75000 0.0000000000
B B 0.58843 0.17702 0.75000 0.0000000000
B B 0.82293 0.41149 0.75000 0.0000000000
B B 0.58843 0.41153 0.75000 0.0000000000
B B 0.41145 0.82308 0.75000 0.0000000000
B B 0.17694 0.58861 0.75000 0.0000000000
B B 0.41145 0.58857 0.75000 0.0000000000
C C 0.29552 0.59124 0.75000 0.0000000000
C C 0.40880 0.70450 0.75000 0.0000000000
C C 0.29552 0.70452 0.75000 0.0000000000
C C 0.70435 0.40886 0.75000 0.0000000000
C C 0.59107 0.29559 0.75000 0.0000000000
C C 0.70435 0.29558 0.75000 0.0000000000
H H 0.46404 0.73211 0.75000 0.0000000000
H H 0.26789 0.73214 0.75000 0.0000000000
H H 0.26789 0.53599 0.75000 0.0000000000
H H 0.53581 0.26798 0.75000 0.0000000000
H H 0.73198 0.26795 0.75000 0.0000000000
H H 0.73198 0.46411 0.75000 0.0000000000
H H 0.02984 0.36155 0.64112 0.0000000000
H H 0.02984 0.36155 0.85888 0.0000000000
H H 0.36134 0.02986 0.85887 0.0000000000
H H 0.36134 0.02986 0.64112 0.0000000000
H H 0.36132 0.33172 0.64112 0.0000000000
H H 0.36132 0.33172 0.85887 0.0000000000
H H 0.66828 0.02975 0.64112 0.0000000000
H H 0.66828 0.02975 0.85888 0.0000000000
H H 0.66832 0.63860 0.85887 0.0000000000
H H 0.66832 0.63860 0.64112 0.0000000000
H H 0.97000 0.63853 0.64112 0.0000000000
H H 0.97000 0.63853 0.85888 0.0000000000
C C 0.63716 0.00119 0.75000 0.0000000000
C C 0.99860 0.63602 0.75000 0.0000000000
C C 0.36387 0.36284 0.75000 0.0000000000
H H 0.94701 0.31740 0.75000 0.0000000000
C C 0.36387 0.00128 0.75000 0.0000000000
H H 0.31730 0.94707 0.75000 0.0000000000
H H 0.31727 0.37049 0.75000 0.0000000000
C C 0.00125 0.36407 0.75000 0.0000000000
H H 0.62955 0.94697 0.75000 0.0000000000
C C 0.63720 0.63608 0.75000 0.0000000000
H H 0.62959 0.68269 0.75000 0.0000000000
H H 0.05283 0.68269 0.75000 0.0000000000
C C 0.00006 0.43249 0.75000 0.0000000000