# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2024

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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         'rand-add3-ogid62-onum3-gid125-num3-id1'
_cell_length_a                         8.31482
_cell_length_b                         8.31482
_cell_length_c                         16.00000
_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     0.500000      0.500000      0.000000     Biso  1.000000 C
   C2         1.0     0.000000      0.000000      0.000000     Biso  1.000000 C
   C3         1.0     0.133796      0.133796      0.016725     Biso  1.000000 C
   C4         1.0     0.866204      0.866204      0.016725     Biso  1.000000 C
   C5         1.0     0.366204      0.633796      0.016725     Biso  1.000000 C
   C6         1.0     0.633796      0.366204      0.016725     Biso  1.000000 C
   C7         1.0     0.866204      0.133796      0.983275     Biso  1.000000 C
   C8         1.0     0.133796      0.866204      0.983275     Biso  1.000000 C
   C9         1.0     0.633796      0.633796      0.983275     Biso  1.000000 C
   C10        1.0     0.366204      0.366204      0.983275     Biso  1.000000 C
   C11        1.0     0.914102      0.294700      0.995500     Biso  1.000000 C
   C12        1.0     0.085898      0.705300      0.995500     Biso  1.000000 C
   C13        1.0     0.205300      0.414102      0.995500     Biso  1.000000 C
   C14        1.0     0.794700      0.585898      0.995500     Biso  1.000000 C
   C15        1.0     0.085898      0.294700      0.004500     Biso  1.000000 C
   C16        1.0     0.914102      0.705300      0.004500     Biso  1.000000 C
   C17        1.0     0.794700      0.414102      0.004500     Biso  1.000000 C
   C18        1.0     0.205300      0.585898      0.004500     Biso  1.000000 C
   C19        1.0     0.585898      0.205300      0.004500     Biso  1.000000 C
   C20        1.0     0.414102      0.794700      0.004500     Biso  1.000000 C
   C21        1.0     0.294700      0.085898      0.004500     Biso  1.000000 C
   C22        1.0     0.705300      0.914102      0.004500     Biso  1.000000 C
   C23        1.0     0.414102      0.205300      0.995500     Biso  1.000000 C
   C24        1.0     0.585898      0.794700      0.995500     Biso  1.000000 C
   C25        1.0     0.705300      0.085898      0.995500     Biso  1.000000 C
   C26        1.0     0.294700      0.914102      0.995500     Biso  1.000000 C
