data_B-2-b.CONTCAR
_audit_creation_method         'generated by CrystalMaker X for Windows'
_cell_length_a                   5.533944
_cell_length_b                   9.775735
_cell_length_c                   4.515733
_cell_angle_alpha               89.621008
_cell_angle_beta                90.025570
_cell_angle_gamma               89.182182

_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_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 H1  H 1.0  0.008242449971  0.755865921226  0.237557228758
 H2  H 1.0  0.633921808317  0.317331735765  0.393324691803
 H3  H 1.0  0.503305547227  0.738996538412  0.383540699947
 H4  H 1.0  0.377801249543  0.876644366243  0.733796907183
 H5  H 1.0  0.381748446368  0.676333086528  0.88774271013
 H6  H 1.0  0.171890133956  0.464999224746  0.892156262189
 H7  H 1.0  0.876776924583  0.614935146618  0.88986493917
 H8  H 1.0  0.12527761235  0.176717963218  0.226345649862
 H9  H 1.0  0.003958294201  0.239409298687  0.731373642329
 H10  H 1.0  0.511604505741  0.254823486602  0.89021285978
 H11  H 1.0  0.66915624085  0.031968905215  0.730805623596
 H12  H 1.0  0.885212875023  0.818876543733  0.731484852776
 H13  H 1.0  0.139070940379  0.378558853894  0.392610818184
 H14  H 1.0  0.342230898398  0.963697471972  0.232099009932
 H15  H 1.0  0.633203175353  0.11824158003  0.230702138715
 H16  H 1.0  0.8435776988  0.52882496332  0.391596936333
 C1  C 1.0  0.669732030945  0.53622700056  0.504554181401
 C2  C 1.0  0.02631940836  0.097081845842  0.343758136324
 C3  C 1.0  0.168621072973  0.957386668664  0.345408887189
 C4  C 1.0  0.715568801152  0.556215414506  0.838468769478
 C5  C 1.0  0.796165283391  0.058504024986  0.17825642321
 C6  C 1.0  0.484252731794  0.59610739263  0.003810869245
 C7  C 1.0  0.345775517214  0.45755089174  0.005422503806
 C8  C 1.0  0.492144732316  0.629736224122  0.337017587963
 C9  C 1.0  0.993684711031  0.864790826524  0.181043228693
 C10  C 1.0  0.523162823424  0.364043561055  0.840710629593
 C11  C 1.0  0.531345145856  0.397635862713  0.506623617106
 C12  C 1.0  0.300082597898  0.437440386781  0.339773595196
 C13  C 1.0  0.01797197689  0.130522114597  0.677553901126
 C14  C 1.0  0.215066019899  0.936672775161  0.679835854484
 C15  C 1.0  0.984845569711  0.898317281259  0.846405120208
 C16  C 1.0  0.84275040718  0.038063274168  0.844317129283
 O1  O 1.0  0.257237094352  0.578931467039  0.429777869979
 O2  O 1.0  0.254192304889  0.077642257218  0.769558706805
 O3  O 1.0  0.757446335186  0.917464199039  0.271667436412
 O4  O 1.0  0.758153050477  0.414677156187  0.932484626814

