#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1


_pd_phase_name                         'New structure                         '
_cell_length_a                         6.37301
_cell_length_b                         9.18704
_cell_length_c                         24.36238
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   C1         1.0     0.007328      0.850778      0.106581     Biso  1.000000 C
   C2         1.0     0.492672      0.149222      0.606581     Biso  1.000000 C
   C3         1.0     0.992672      0.350778      0.393419     Biso  1.000000 C
   C4         1.0     0.507328      0.649222      0.893419     Biso  1.000000 C
   C5         1.0     0.903660      0.909516      0.154956     Biso  1.000000 C
   C6         1.0     0.596340      0.090484      0.654956     Biso  1.000000 C
   C7         1.0     0.096340      0.409516      0.345044     Biso  1.000000 C
   C8         1.0     0.403660      0.590484      0.845044     Biso  1.000000 C
   C9         1.0     0.897535      0.835272      0.204825     Biso  1.000000 C
   C10        1.0     0.602465      0.164728      0.704825     Biso  1.000000 C
   C11        1.0     0.102465      0.335272      0.295175     Biso  1.000000 C
   C12        1.0     0.397535      0.664728      0.795175     Biso  1.000000 C
   C13        1.0     0.999296      0.699726      0.212009     Biso  1.000000 C
   C14        1.0     0.500704      0.300274      0.712009     Biso  1.000000 C
   C15        1.0     0.000704      0.199726      0.287991     Biso  1.000000 C
   C16        1.0     0.499296      0.800274      0.787991     Biso  1.000000 C
   C17        1.0     0.112745      0.643458      0.167233     Biso  1.000000 C
   C18        1.0     0.387255      0.356542      0.667233     Biso  1.000000 C
   C19        1.0     0.887255      0.143458      0.332767     Biso  1.000000 C
   C20        1.0     0.612745      0.856542      0.832767     Biso  1.000000 C
   C21        1.0     0.115369      0.713352      0.116002     Biso  1.000000 C
   C22        1.0     0.384631      0.286648      0.616002     Biso  1.000000 C
   C23        1.0     0.884631      0.213352      0.383998     Biso  1.000000 C
   C24        1.0     0.615369      0.786648      0.883998     Biso  1.000000 C
   C25        1.0     0.115317      0.869790      0.005874     Biso  1.000000 C
   C26        1.0     0.384683      0.130210      0.505874     Biso  1.000000 C
   C27        1.0     0.884683      0.369790      0.494126     Biso  1.000000 C
   C28        1.0     0.615317      0.630210      0.994126     Biso  1.000000 C
   C29        1.0     0.004859      0.923583      0.054343     Biso  1.000000 C
   C30        1.0     0.495141      0.076417      0.554343     Biso  1.000000 C
   C31        1.0     0.995141      0.423583      0.445657     Biso  1.000000 C
   C32        1.0     0.504859      0.576417      0.945657     Biso  1.000000 C
   C33        1.0     0.891443      0.059114      0.044420     Biso  1.000000 C
   C34        1.0     0.608557      0.940886      0.544420     Biso  1.000000 C
   C35        1.0     0.108557      0.559114      0.455580     Biso  1.000000 C
   C36        1.0     0.391443      0.440886      0.955580     Biso  1.000000 C
   C37        1.0     0.888436      0.130087      0.994272     Biso  1.000000 C
   C38        1.0     0.611564      0.869913      0.494272     Biso  1.000000 C
   C39        1.0     0.111564      0.630087      0.505728     Biso  1.000000 C
   C40        1.0     0.388436      0.369913      0.005728     Biso  1.000000 C
   C41        1.0    -0.001127      0.076290      0.945803     Biso  1.000000 C
   C42        1.0     0.501127      0.923710      0.445803     Biso  1.000000 C
   C43        1.0     0.001127      0.576290      0.554197     Biso  1.000000 C
   C44        1.0     0.498873      0.423710      0.054197     Biso  1.000000 C
   C45        1.0     0.112320      0.940776      0.955723     Biso  1.000000 C
   C46        1.0     0.387680      0.059224      0.455723     Biso  1.000000 C
   C47        1.0     0.887680      0.440776      0.544277     Biso  1.000000 C
   C48        1.0     0.612320      0.559224      0.044277     Biso  1.000000 C
   C49        1.0     0.098861      0.090100      0.845092     Biso  1.000000 C
   C50        1.0     0.401139      0.909900      0.345092     Biso  1.000000 C
   C51        1.0     0.901139      0.590100      0.654908     Biso  1.000000 C
   C52        1.0     0.598861      0.409900      0.154908     Biso  1.000000 C
   C53        1.0     0.996025      0.149023      0.893550     Biso  1.000000 C
   C54        1.0     0.503975      0.850977      0.393550     Biso  1.000000 C
   C55        1.0     0.003975      0.649023      0.606450     Biso  1.000000 C
   C56        1.0     0.496025      0.350977      0.106450     Biso  1.000000 C
   C57        1.0     0.888071      0.286505      0.884209     Biso  1.000000 C
   C58        1.0     0.611929      0.713495      0.384209     Biso  1.000000 C
   C59        1.0     0.111929      0.786505      0.615791     Biso  1.000000 C
   C60        1.0     0.388071      0.213495      0.115791     Biso  1.000000 C
   C61        1.0     0.889539      0.356128      0.832922     Biso  1.000000 C
   C62        1.0     0.610461      0.643872      0.332922     Biso  1.000000 C
   C63        1.0     0.110461      0.856128      0.667078     Biso  1.000000 C
   C64        1.0     0.389539      0.143872      0.167078     Biso  1.000000 C
   C65        1.0     0.001767      0.299515      0.788000     Biso  1.000000 C
   C66        1.0     0.498233      0.700485      0.288000     Biso  1.000000 C
   C67        1.0     0.998233      0.799515      0.712000     Biso  1.000000 C
   C68        1.0     0.501767      0.200485      0.212000     Biso  1.000000 C
   C69        1.0     0.103789      0.164042      0.795149     Biso  1.000000 C
   C70        1.0     0.396211      0.835958      0.295149     Biso  1.000000 C
   C71        1.0     0.896211      0.664042      0.704851     Biso  1.000000 C
   C72        1.0     0.603789      0.335958      0.204851     Biso  1.000000 C
   H1         1.0     0.202720      0.662194      0.082743     Biso  1.000000 H
   H2         1.0     0.297280      0.337806      0.582743     Biso  1.000000 H
   H3         1.0     0.797280      0.162194      0.417257     Biso  1.000000 H
   H4         1.0     0.702720      0.837806      0.917257     Biso  1.000000 H
   H5         1.0     0.205587      0.769193      0.008350     Biso  1.000000 H
   H6         1.0     0.294413      0.230807      0.508350     Biso  1.000000 H
   H7         1.0     0.794413      0.269193      0.491650     Biso  1.000000 H
   H8         1.0     0.705587      0.730807      0.991650     Biso  1.000000 H
   H9         1.0     0.201766      0.891470      0.922425     Biso  1.000000 H
   H10        1.0     0.298234      0.108530      0.422425     Biso  1.000000 H
   H11        1.0     0.798234      0.391470      0.577575     Biso  1.000000 H
   H12        1.0     0.701766      0.608530      0.077575     Biso  1.000000 H
   H13        1.0     0.171460      0.982955      0.846419     Biso  1.000000 H
   H14        1.0     0.328540      0.017045      0.346419     Biso  1.000000 H
   H15        1.0     0.828540      0.482955      0.653581     Biso  1.000000 H
   H16        1.0     0.671460      0.517045      0.153581     Biso  1.000000 H
   H17        1.0     0.831193      0.016705      0.153613     Biso  1.000000 H
   H18        1.0     0.668807      0.983295      0.653612     Biso  1.000000 H
   H19        1.0     0.168807      0.516705      0.346388     Biso  1.000000 H
   H20        1.0     0.331193      0.483295      0.846388     Biso  1.000000 H
   H21        1.0     0.814113      0.884346      0.239080     Biso  1.000000 H
   H22        1.0     0.685887      0.115654      0.739080     Biso  1.000000 H
   H23        1.0     0.185887      0.384346      0.260920     Biso  1.000000 H
   H24        1.0     0.314113      0.615654      0.760920     Biso  1.000000 H
   H25        1.0     0.996084      0.643706      0.251168     Biso  1.000000 H
   H26        1.0     0.503916      0.356294      0.751168     Biso  1.000000 H
   H27        1.0     0.003916      0.143706      0.248832     Biso  1.000000 H
   H28        1.0     0.496084      0.856294      0.748832     Biso  1.000000 H
   H29        1.0     0.203771      0.543904      0.172647     Biso  1.000000 H
   H30        1.0     0.296229      0.456096      0.672647     Biso  1.000000 H
   H31        1.0     0.796229      0.043904      0.327353     Biso  1.000000 H
   H32        1.0     0.703771      0.956096      0.827353     Biso  1.000000 H
   H33        1.0     0.801970      0.108405      0.077714     Biso  1.000000 H
   H34        1.0     0.698030      0.891595      0.577714     Biso  1.000000 H
   H35        1.0     0.198031      0.608405      0.422286     Biso  1.000000 H
   H36        1.0     0.301969      0.391595      0.922286     Biso  1.000000 H
   H37        1.0     0.798052      0.230627      0.991787     Biso  1.000000 H
   H38        1.0     0.701948      0.769373      0.491787     Biso  1.000000 H
   H39        1.0     0.201948      0.730627      0.508213     Biso  1.000000 H
   H40        1.0     0.298052      0.269373      0.008213     Biso  1.000000 H
   H41        1.0     0.801462      0.337818      0.917564     Biso  1.000000 H
   H42        1.0     0.698538      0.662182      0.417564     Biso  1.000000 H
   H43        1.0     0.198538      0.837818      0.582436     Biso  1.000000 H
   H44        1.0     0.301462      0.162182      0.082436     Biso  1.000000 H
   H45        1.0     0.798574      0.455739      0.827584     Biso  1.000000 H
   H46        1.0     0.701426      0.544261      0.327584     Biso  1.000000 H
   H47        1.0     0.201426      0.955739      0.672416     Biso  1.000000 H
   H48        1.0     0.298574      0.044261      0.172416     Biso  1.000000 H
   H49        1.0     0.004075      0.355308      0.748791     Biso  1.000000 H
   H50        1.0     0.495925      0.644692      0.248791     Biso  1.000000 H
   H51        1.0     0.995925      0.855308      0.751209     Biso  1.000000 H
   H52        1.0     0.504075      0.144692      0.251209     Biso  1.000000 H
   H53        1.0     0.186466      0.114771      0.760813     Biso  1.000000 H
   H54        1.0     0.313534      0.885229      0.260813     Biso  1.000000 H
   H55        1.0     0.813534      0.614771      0.739187     Biso  1.000000 H
   H56        1.0     0.686466      0.385229      0.239187     Biso  1.000000 H
   K1         1.0     0.994163      0.117704      0.588351     Biso  1.000000 K
   K2         1.0     0.505837      0.882296      0.088351     Biso  1.000000 K
   K3         1.0     0.005837      0.617704      0.911649     Biso  1.000000 K
   K4         1.0     0.494163      0.382296      0.411649     Biso  1.000000 K
   K5         1.0     0.002540      0.882336      0.411614     Biso  1.000000 K
   K6         1.0     0.497460      0.117664      0.911614     Biso  1.000000 K
   K7         1.0     0.997460      0.382336      0.088386     Biso  1.000000 K
   K8         1.0     0.502540      0.617664      0.588386     Biso  1.000000 K
