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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  'C2 H5 N1 O2                           '
_cell_length_a                         7.12467
_cell_length_b                         7.12467
_cell_length_c                         5.59383
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_space_group_name_H-M_alt              'P 1'
_space_group_IT_number                 1

loop_
_space_group_symop_operation_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
   O1         1.0     0.003864      0.546564      0.010309     Biso  1.000000 O
   O2         1.0     0.453436      0.457300      0.343643     Biso  1.000000 O
   O3         1.0     0.542700      0.996136      0.676976     Biso  1.000000 O
   O4         1.0     0.984967      0.219956      0.983760     Biso  1.000000 O
   O5         1.0     0.780044      0.765012      0.317093     Biso  1.000000 O
   O6         1.0     0.234988      0.015033      0.650426     Biso  1.000000 O
   C1         1.0     0.001271      0.392454      0.893296     Biso  1.000000 C
   C2         1.0     0.607546      0.608817      0.226630     Biso  1.000000 C
   C3         1.0     0.391183      0.998729      0.559963     Biso  1.000000 C
   C4         1.0     0.030348      0.423412      0.620032     Biso  1.000000 C
   C5         1.0     0.576588      0.606937      0.953366     Biso  1.000000 C
   C6         1.0     0.393063      0.969652      0.286699     Biso  1.000000 C
   N1         1.0     0.970572      0.214408      0.494532     Biso  1.000000 N
   N2         1.0     0.785592      0.756164      0.827865     Biso  1.000000 N
   N3         1.0     0.243836      0.029428      0.161198     Biso  1.000000 N
   H1         1.0     0.200113      0.537516      0.579963     Biso  1.000000 H
   H2         1.0     0.462484      0.662597      0.913296     Biso  1.000000 H
   H3         1.0     0.337403      0.799887      0.246629     Biso  1.000000 H
   H4         1.0     0.931005      0.486246      0.545818     Biso  1.000000 H
   H5         1.0     0.513754      0.444760      0.879151     Biso  1.000000 H
   H6         1.0     0.555240      0.068995      0.212484     Biso  1.000000 H
   H7         1.0     0.982499      0.233570      0.308524     Biso  1.000000 H
   H8         1.0     0.766430      0.748928      0.641857     Biso  1.000000 H
   H9         1.0     0.251072      0.017501      0.975190     Biso  1.000000 H
   H10        1.0     0.069625      0.154880      0.549422     Biso  1.000000 H
   H11        1.0     0.845120      0.914744      0.882755     Biso  1.000000 H
   H12        1.0     0.085256      0.930375      0.216088     Biso  1.000000 H
   H13        1.0     0.810434      0.102275      0.536745     Biso  1.000000 H
   H14        1.0     0.897725      0.708159      0.870078     Biso  1.000000 H
   H15        1.0     0.291841      0.189566      0.203412     Biso  1.000000 H