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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         'CIF file                              '
_cell_length_a                         20.67993
_cell_length_b                         27.86991
_cell_length_c                         7.57078
_cell_angle_alpha                      92.94585
_cell_angle_beta                       92.01247
_cell_angle_gamma                      89.51796
_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     0.238715      0.241309      0.277119     Biso  1.000000 C
   C2         1.0     0.384389      0.765859      0.250055     Biso  1.000000 C
   C3         1.0     0.447870      0.830870      0.214235     Biso  1.000000 C
   C4         1.0     0.493145      0.751335      0.266415     Biso  1.000000 C
   C5         1.0     0.602289      0.742672      0.251678     Biso  1.000000 C
   C6         1.0     0.563720      0.817868      0.201978     Biso  1.000000 C
   C7         1.0     0.518756      0.892066      0.184637     Biso  1.000000 C
   C8         1.0     0.347467      0.239996      0.318899     Biso  1.000000 C
   C9         1.0     0.396337      0.166431      0.326922     Biso  1.000000 C
   C10        1.0     0.456383      0.240169      0.286775     Biso  1.000000 C
   C11        1.0     0.565845      0.233028      0.268240     Biso  1.000000 C
   C12        1.0     0.512359      0.162644      0.296506     Biso  1.000000 C
   C13        1.0     0.451458      0.095534      0.319416     Biso  1.000000 C
   C14        1.0     0.022937      0.596405      0.312008     Biso  1.000000 C
   C15        1.0     0.950268      0.658515      0.296535     Biso  1.000000 C
   C16        1.0     0.065990      0.671196      0.314892     Biso  1.000000 C
   C17        1.0     0.102378      0.747593      0.288664     Biso  1.000000 C
   C18        1.0     0.992827      0.739573      0.272752     Biso  1.000000 C
   C19        1.0     0.884851      0.724727      0.284656     Biso  1.000000 C
   C20        1.0     0.710150      0.736290      0.307086     Biso  1.000000 C
   C21        1.0     0.773958      0.714761      0.286732     Biso  1.000000 C
   C22        1.0     0.273305      0.775419      0.259995     Biso  1.000000 C
   C23        1.0     0.209322      0.754056      0.240054     Biso  1.000000 C
   C24        1.0     0.946733      0.394026      0.273752     Biso  1.000000 C
   C25        1.0     0.008101      0.326080      0.236267     Biso  1.000000 C
   C26        1.0     0.897023      0.324431      0.330319     Biso  1.000000 C
   C27        1.0     0.848914      0.251355      0.325460     Biso  1.000000 C
   C28        1.0     0.957233      0.249318      0.283798     Biso  1.000000 C
   C29        1.0     0.064986      0.255937      0.243387     Biso  1.000000 C
   C30        1.0     0.676546      0.230027      0.273381     Biso  1.000000 C
   C31        1.0     0.739890      0.251820      0.273966     Biso  1.000000 C
   C32        1.0     0.985821      0.519922      0.266374     Biso  1.000000 C
   C33        1.0     0.991814      0.468827      0.284439     Biso  1.000000 C
   C34        1.0     0.490078      0.968894      0.263093     Biso  1.000000 C
   C35        1.0     0.174192      0.261353      0.292616     Biso  1.000000 C
   C36        1.0     0.491053      0.020376      0.244442     Biso  1.000000 C
   N1         1.0     0.433001      0.734384      0.278767     Biso  1.000000 N
   N2         1.0     0.321767      0.745996      0.239008     Biso  1.000000 N
   N3         1.0     0.388609      0.813169      0.222604     Biso  1.000000 N
   N4         1.0     0.657600      0.713119      0.260796     Biso  1.000000 N
   N5         1.0     0.545141      0.722869      0.285473     Biso  1.000000 N
   N6         1.0     0.613877      0.787705      0.202554     Biso  1.000000 N
   N7         1.0     0.501647      0.800049      0.228183     Biso  1.000000 N
   N8         1.0     0.572477      0.864741      0.179339     Biso  1.000000 N
   N9         1.0     0.456828      0.877738      0.194420     Biso  1.000000 N
   N10        1.0     0.528424      0.941425      0.171951     Biso  1.000000 N
   N11        1.0     0.400929      0.265268      0.289604     Biso  1.000000 N
   N12        1.0     0.289077      0.266069      0.329371     Biso  1.000000 N
   N13        1.0     0.342466      0.192637      0.343859     Biso  1.000000 N
   N14        1.0     0.625571      0.257141      0.255809     Biso  1.000000 N
   N15        1.0     0.513258      0.261875      0.268877     Biso  1.000000 N
   N16        1.0     0.568232      0.184859      0.278502     Biso  1.000000 N
   N17        1.0     0.455004      0.189845      0.303559     Biso  1.000000 N
   N18        1.0     0.510596      0.114938      0.306769     Biso  1.000000 N
   N19        1.0     0.394206      0.118471      0.331654     Biso  1.000000 N
   N20        1.0     0.448532      0.045682      0.329026     Biso  1.000000 N
   N21        1.0     0.076317      0.623683      0.322486     Biso  1.000000 N
   N22        1.0     0.034787      0.546682      0.314402     Biso  1.000000 N
   N23        1.0     0.960632      0.611413      0.305052     Biso  1.000000 N
   N24        1.0     0.115551      0.701394      0.324969     Biso  1.000000 N
   N25        1.0     0.044042      0.768279      0.260949     Biso  1.000000 N
   N26        1.0     0.003071      0.689866      0.293722     Biso  1.000000 N
   N27        1.0     0.932237      0.756961      0.268332     Biso  1.000000 N
   N28        1.0     0.890387      0.676645      0.291994     Biso  1.000000 N
   N29        1.0     0.822148      0.744484      0.302794     Biso  1.000000 N
   N30        1.0     0.894174      0.372472      0.332067     Biso  1.000000 N
   N31        1.0     0.940226      0.443619      0.256560     Biso  1.000000 N
   N32        1.0     0.003396      0.373643      0.224923     Biso  1.000000 N
   N33        1.0     0.790386      0.226167      0.315784     Biso  1.000000 N
   N34        1.0     0.844908      0.299219      0.364772     Biso  1.000000 N
   N35        1.0     0.902458      0.224617      0.295715     Biso  1.000000 N
   N36        1.0     0.954074      0.300012      0.282726     Biso  1.000000 N
   N37        1.0     0.014722      0.227240      0.271503     Biso  1.000000 N
   N38        1.0     0.063965      0.303085      0.208952     Biso  1.000000 N
   N39        1.0     0.126115      0.233882      0.241159     Biso  1.000000 N
   N40        1.0     0.157125      0.777138      0.285815     Biso  1.000000 N
   H1         1.0     0.710062      0.774391      0.352473     Biso  1.000000 H
   H2         1.0     0.778541      0.676042      0.253987     Biso  1.000000 H
   H3         1.0     0.278002      0.814128      0.293942     Biso  1.000000 H
   H4         1.0     0.208619      0.716103      0.192500     Biso  1.000000 H
   H5         1.0     0.938590      0.534015      0.223134     Biso  1.000000 H
   H6         1.0     0.038730      0.453805      0.327148     Biso  1.000000 H
   H7         1.0     0.742752      0.289892      0.244998     Biso  1.000000 H
   H8         1.0     0.675189      0.191253      0.292372     Biso  1.000000 H
   H9         1.0     0.241452      0.204277      0.220272     Biso  1.000000 H
   H10        1.0     0.454490      0.955292      0.351184     Biso  1.000000 H
   H11        1.0     0.527171      0.035297      0.160675     Biso  1.000000 H
   H12        1.0     0.169037      0.298580      0.345967     Biso  1.000000 H
