通过结构建模后导出的:
_cell_length_a 9.6101
_cell_length_b 9.6101
_cell_length_c 4.2600
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_cell_angle_gamma 120.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C 0.86904 0.74809 0.47051 0.00000 Uiso 1.00
C2 C 0.86904 0.74809 0.80385 0.00000 Uiso 1.00
C3 C 0.81286 0.83747 0.97051 0.00000 Uiso 1.00
C4 C 0.81286 0.83747 0.30385 0.00000 Uiso 1.00
C5 C 0.70904 0.87547 0.47051 0.00000 Uiso 1.00
C6 C 0.70904 0.87547 0.80385 0.00000 Uiso 1.00
C7 C 0.57341 0.85630 0.97051 0.00000 Uiso 1.00
C8 C 0.57341 0.85630 0.30385 0.00000 Uiso 1.00
C9 C 0.42659 0.78290 0.47051 0.00000 Uiso 1.00
C10 C 0.42659 0.78290 0.80385 0.00000 Uiso 1.00
C11 C 0.29096 0.66642 0.97051 0.00000 Uiso 1.00
C12 C 0.29096 0.66642 0.30385 0.00000 Uiso 1.00
C13 C 0.18714 0.52461 0.47051 0.00000 Uiso 1.00
C14 C 0.18714 0.52461 0.80385 0.00000 Uiso 1.00
C15 C 0.13096 0.37905 0.97051 0.00000 Uiso 1.00
C16 C 0.13096 0.37905 0.30385 0.00000 Uiso 1.00
C17 C 0.13096 0.25191 0.47051 0.00000 Uiso 1.00
C18 C 0.13096 0.25191 0.80385 0.00000 Uiso 1.00
C19 C 0.18714 0.16253 0.97051 0.00000 Uiso 1.00
C20 C 0.18714 0.16253 0.30385 0.00000 Uiso 1.00
C21 C 0.29096 0.12453 0.47051 0.00000 Uiso 1.00
C22 C 0.29096 0.12453 0.80385 0.00000 Uiso 1.00
C23 C 0.42659 0.14370 0.97051 0.00000 Uiso 1.00
C24 C 0.42659 0.14370 0.30385 0.00000 Uiso 1.00
C25 C 0.57341 0.21710 0.47051 0.00000 Uiso 1.00
C26 C 0.57341 0.21710 0.80385 0.00000 Uiso 1.00
C27 C 0.70904 0.33358 0.97051 0.00000 Uiso 1.00
C28 C 0.70904 0.33358 0.30385 0.00000 Uiso 1.00
C29 C 0.81286 0.47539 0.47051 0.00000 Uiso 1.00
C30 C 0.81286 0.47539 0.80385 0.00000 Uiso 1.00
C31 C 0.86904 0.62095 0.97051 0.00000 Uiso 1.00
C32 C 0.86904 0.62095 0.30385 0.00000 Uiso 1.00
计算后生成的文件.outmol
INCOOR, atomic coordinates in au (for archive):
______________________________________________________________________>8
$cell vectors
18.16045572284231 0.00000000000000 0.00000000000000
-9.08022786142115 15.72741600028393 0.00000000000000
0.00000000000000 0.00000000000000 8.05023271134622
$coordinates
C 8.98932562197133 11.76556041811238 3.78774915737165
C 8.98932562197133 11.76556041811238 6.47116006115372
C 7.15747396388918 13.17118963479853 7.81286551304476
C 7.15747396388918 13.17118963479853 2.44604370548062
C 4.92715269775326 13.76880241690058 3.78774915737165
C 4.92715269775326 13.76880241690058 6.47116006115372
C 2.63790801784829 13.46741763646759 7.81286551304476
C 2.63790801784829 13.46741763646759 2.44604370548062
C 0.63825667418291 12.31291839608169 3.78774915737165
C 0.63825667418291 12.31291839608169 6.47116006115372
C -0.76737254061351 10.48106673799954 7.81286551304476
C -0.76737254061351 10.48106673799954 2.44604370548062
C -1.36498532271557 8.25074546997390 3.78774915737165
C -1.36498532271557 8.25074546997390 6.47116006115372
C -1.06360054228257 5.96150079006892 7.81286551304476
C -1.06360054228257 5.96150079006892 2.44604370548062
C 0.09089869810333 3.96184944829327 3.78774915737165
C 0.09089869810333 3.96184944829327 6.47116006115372
C 1.92275035618548 2.55622023349685 7.81286551304476
C 1.92275035618548 2.55622023349685 2.44604370548062
C 4.15307162232139 1.95860744950507 3.78774915737165
C 4.15307162232139 1.95860744950507 6.47116006115372
C 6.44231630222636 2.25999222993806 7.81286551304476
C 6.44231630222636 2.25999222993806 2.44604370548062
C 8.44196764589175 3.41449147032396 3.78774915737165
C 8.44196764589175 3.41449147032396 6.47116006115372
C 9.84759686068817 5.24634313029584 7.81286551304476
C 9.84759686068817 5.24634313029584 2.44604370548062
C 10.44520964279022 7.47666439643175 3.78774915737165
C 10.44520964279022 7.47666439643175 6.47116006115372
C 10.14382486235722 9.76590907633673 7.81286551304476
C 10.14382486235722 9.76590907633673 2.44604370548062
$end
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