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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         'B16 H7 C3 N17 O2'
_cell_length_a                         10.14471
_cell_length_b                         10.14400
_cell_length_c                         19.10852
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      119.42544
_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
   B1         1.0     0.249673      0.000285      0.000000     Biso  1.000000 B
   B2         1.0     0.249673      0.250285      0.000000     Biso  1.000000 B
   B3         1.0     0.249673      0.500285      0.000000     Biso  1.000000 B
   B4         1.0     0.249673      0.750285      0.000000     Biso  1.000000 B
   B5         1.0     0.499673      0.000285      0.000000     Biso  1.000000 B
   B6         1.0     0.499673      0.250285      0.000000     Biso  1.000000 B
   B7         1.0     0.499673      0.500285      0.000000     Biso  1.000000 B
   B8         1.0     0.499673      0.750285      0.000000     Biso  1.000000 B
   B9         1.0     0.749673      0.000285      0.000000     Biso  1.000000 B
   B10        1.0     0.749673      0.250285      0.000000     Biso  1.000000 B
   B11        1.0     0.749673      0.500285      0.000000     Biso  1.000000 B
   B12        1.0     0.749673      0.750285      0.000000     Biso  1.000000 B
   B13        1.0     0.999673      0.000285      0.000000     Biso  1.000000 B
   B14        1.0     0.999673      0.250285      0.000000     Biso  1.000000 B
   B15        1.0     0.999673      0.500285      0.000000     Biso  1.000000 B
   B16        1.0     0.999673      0.750285      0.000000     Biso  1.000000 B
   N1         1.0     0.083309      0.166662      0.000000     Biso  1.000000 N
   N2         1.0     0.083309      0.416662      0.000000     Biso  1.000000 N
   N3         1.0     0.083309      0.666662      0.000000     Biso  1.000000 N
   N4         1.0     0.083309      0.916662      0.000000     Biso  1.000000 N
   N5         1.0     0.333309      0.166662      0.000000     Biso  1.000000 N
   N6         1.0     0.333309      0.416662      0.000000     Biso  1.000000 N
   N7         1.0     0.333309      0.666662      0.000000     Biso  1.000000 N
   N8         1.0     0.333309      0.916662      0.000000     Biso  1.000000 N
   N9         1.0     0.583309      0.166662      0.000000     Biso  1.000000 N
   N10        1.0     0.583309      0.416662      0.000000     Biso  1.000000 N
   N11        1.0     0.583309      0.666662      0.000000     Biso  1.000000 N
   N12        1.0     0.583309      0.916662      0.000000     Biso  1.000000 N
   N13        1.0     0.833309      0.166662      0.000000     Biso  1.000000 N
   N14        1.0     0.833309      0.416662      0.000000     Biso  1.000000 N
   N15        1.0     0.833309      0.666662      0.000000     Biso  1.000000 N
   N16        1.0     0.833309      0.916662      0.000000     Biso  1.000000 N
   N17        1.0    -0.135724     -0.041531      0.250276     Biso  1.000000 N
   C1         1.0     0.029027      0.039415      0.250276     Biso  1.000000 C
   C2         1.0     0.082716      0.065794      0.326824     Biso  1.000000 C
   O1         1.0     0.191066      0.053869      0.347678     Biso  1.000000 O
   H1         1.0    -0.191750     -0.060055      0.296488     Biso  1.000000 H
   H2         1.0     0.067879     -0.032745      0.225349     Biso  1.000000 H
   C1         1.0     0.091701      0.189325      0.211238     Biso  1.000000 C
   H1         1.0     0.051842      0.171888      0.156998     Biso  1.000000 H
   H2         1.0     0.056144      0.264015      0.236226     Biso  1.000000 H
   H3         1.0     0.215620      0.249122      0.210331     Biso  1.000000 H
   H4         1.0    -0.174107      0.023733      0.227522     Biso  1.000000 H
   H5         1.0    -0.174107     -0.144512      0.227522     Biso  1.000000 H
   O1         1.0     0.004445      0.103790      0.372008     Biso  1.000000 O
