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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  'ADFinput                              '
_cell_length_a                         5.95312
_cell_length_b                         5.95394
_cell_length_c                         10.11399
_cell_angle_alpha                      99.57097
_cell_angle_beta                       80.32462
_cell_angle_gamma                      115.46325
_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
   C1         1.0     0.803420      0.890602      0.069745     Biso  1.000000 C
   C2         1.0     0.470056      0.223906      0.403077     Biso  1.000000 C
   C3         1.0     0.136719      0.557240      0.736413     Biso  1.000000 C
   C4         1.0     0.220431      0.110250      0.924466     Biso  1.000000 C
   C5         1.0     0.887092      0.443582      0.257803     Biso  1.000000 C
   C6         1.0     0.553732      0.776890      0.591134     Biso  1.000000 C
   C7         1.0     0.812610      0.142948      0.038433     Biso  1.000000 C
   C8         1.0     0.479250      0.476267      0.371757     Biso  1.000000 C
   C9         1.0     0.145920      0.809603      0.705092     Biso  1.000000 C
   C10        1.0     0.925231      0.768607      0.947885     Biso  1.000000 C
   C11        1.0     0.591903      0.101942      0.281213     Biso  1.000000 C
   C12        1.0     0.258560      0.435275      0.614549     Biso  1.000000 C
   C13        1.0     0.211253      0.857897      0.955778     Biso  1.000000 C
   C14        1.0     0.877924      0.191234      0.289112     Biso  1.000000 C
   C15        1.0     0.544565      0.524553      0.622438     Biso  1.000000 C
   C16        1.0     0.098604      0.232222      0.046326     Biso  1.000000 C
   C17        1.0     0.765265      0.565561      0.379663     Biso  1.000000 C
   C18        1.0     0.431933      0.898891      0.712991     Biso  1.000000 C
   C19        1.0     0.999873      0.069409      0.167254     Biso  1.000000 C
   C20        1.0     0.666531      0.402717      0.500592     Biso  1.000000 C
   C21        1.0     0.333202      0.736056      0.833922     Biso  1.000000 C
   C22        1.0     0.023961      0.931433      0.826951     Biso  1.000000 C
   C23        1.0     0.690634      0.264773      0.160281     Biso  1.000000 C
   C24        1.0     0.357289      0.598082      0.493618     Biso  1.000000 C
   H1         1.0     0.082461      0.815500      0.610777     Biso  1.000000 H
   H2         1.0     0.808660      0.567956      0.929748     Biso  1.000000 H
   H3         1.0     0.475334      0.901286      0.263072     Biso  1.000000 H
   H4         1.0     0.141973      0.234601      0.596411     Biso  1.000000 H
   H5         1.0     0.274713      0.851998      0.050096     Biso  1.000000 H
   H6         1.0     0.941375      0.185333      0.383431     Biso  1.000000 H
   H7         1.0     0.608028      0.518652      0.716766     Biso  1.000000 H
   H8         1.0     0.215198      0.432890      0.064463     Biso  1.000000 H
   H9         1.0     0.881835      0.766204      0.397803     Biso  1.000000 H
   H10        1.0     0.548508      0.099534      0.731126     Biso  1.000000 H
   H11        1.0     0.123465      0.002883      0.201184     Biso  1.000000 H
   H12        1.0     0.790102      0.336197      0.534515     Biso  1.000000 H
   H13        1.0     0.456778      0.669535      0.867845     Biso  1.000000 H
   H14        1.0     0.900370      0.997939      0.793023     Biso  1.000000 H
   H15        1.0     0.567047      0.331279      0.126353     Biso  1.000000 H
   H16        1.0     0.233685      0.664592      0.459684     Biso  1.000000 H
   H17        1.0     0.626351      0.750386      0.111808     Biso  1.000000 H
   H18        1.0     0.293009      0.083701      0.445130     Biso  1.000000 H
   H19        1.0     0.959671      0.417045      0.778471     Biso  1.000000 H
   H20        1.0     0.397477      0.250440      0.882395     Biso  1.000000 H
   H21        1.0     0.064142      0.583785      0.215737     Biso  1.000000 H
   H22        1.0     0.730797      0.917100      0.549060     Biso  1.000000 H
   H23        1.0     0.749147      0.148847      0.944106     Biso  1.000000 H
   H24        1.0     0.415799      0.482164      0.277442     Biso  1.000000 H
