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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  'c8 d5                                 '
_cell_length_a                         5.90300
_cell_length_b                         5.64810
_cell_length_c                         12.94000
_cell_angle_alpha                      90
_cell_angle_beta                       108.10000
_cell_angle_gamma                      90
_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     0.829163      0.782278      0.057901     Biso  1.000000 C
   C2         1.0     0.170837      0.217722      0.942099     Biso  1.000000 C
   C3         1.0     0.670837      0.282278      0.442099     Biso  1.000000 C
   C4         1.0     0.329163      0.717722      0.557901     Biso  1.000000 C
   C5         1.0     0.698121      0.621965      0.097745     Biso  1.000000 C
   C6         1.0     0.301879      0.378035      0.902255     Biso  1.000000 C
   C7         1.0     0.801879      0.121965      0.402255     Biso  1.000000 C
   C8         1.0     0.198121      0.878035      0.597745     Biso  1.000000 C
   C9         1.0     0.780531      0.391008      0.124305     Biso  1.000000 C
   C10        1.0     0.219469      0.608993      0.875695     Biso  1.000000 C
   C11        1.0     0.719469      0.891007      0.375695     Biso  1.000000 C
   C12        1.0     0.280531      0.108992      0.624305     Biso  1.000000 C
   C13        1.0     0.941983      0.924256      0.022061     Biso  1.000000 C
   C14        1.0     0.058017      0.075744      0.977939     Biso  1.000000 C
   C15        1.0     0.558017      0.424256      0.477939     Biso  1.000000 C
   C16        1.0     0.441983      0.575744      0.522061     Biso  1.000000 C
   C17        1.0     0.480914      0.690450      0.110485     Biso  1.000000 C
   C18        1.0     0.519086      0.309550      0.889515     Biso  1.000000 C
   C19        1.0     0.019086      0.190449      0.389515     Biso  1.000000 C
   C20        1.0    -0.019086      0.809551      0.610485     Biso  1.000000 C
   C21        1.0     0.651019      0.234380      0.164810     Biso  1.000000 C
   C22        1.0     0.348981      0.765620      0.835190     Biso  1.000000 C
   C23        1.0     0.848981      0.734380      0.335190     Biso  1.000000 C
   C24        1.0     0.151019      0.265620      0.664810     Biso  1.000000 C
   C25        1.0     0.353152      0.531457      0.150685     Biso  1.000000 C
   C26        1.0     0.646848      0.468543      0.849315     Biso  1.000000 C
   C27        1.0     0.146848      0.031457      0.349315     Biso  1.000000 C
   C28        1.0     0.853152      0.968543      0.650685     Biso  1.000000 C
   C29        1.0     0.436515      0.303655      0.177663     Biso  1.000000 C
   C30        1.0     0.563485      0.696345      0.822337     Biso  1.000000 C
   C31        1.0     0.063485      0.803655      0.322337     Biso  1.000000 C
   C32        1.0     0.936515      0.196345      0.677663     Biso  1.000000 C
   D1         1.0     0.946030      0.333440      0.110807     Biso  1.000000 D
   D2         1.0     0.053970      0.666560      0.889193     Biso  1.000000 D
   D3         1.0     0.553970      0.833440      0.389193     Biso  1.000000 D
   D4         1.0     0.446030      0.166560      0.610807     Biso  1.000000 D
   D5         1.0     0.412135      0.868674      0.086470     Biso  1.000000 D
   D6         1.0     0.587865      0.131326      0.913530     Biso  1.000000 D
   D7         1.0     0.087865      0.368674      0.413530     Biso  1.000000 D
   D8         1.0     0.912135      0.631326      0.586470     Biso  1.000000 D
   D9         1.0     0.719222      0.055007      0.186107     Biso  1.000000 D
   D10        1.0     0.280777      0.944993      0.813893     Biso  1.000000 D
   D11        1.0     0.780777      0.555007      0.313893     Biso  1.000000 D
   D12        1.0     0.219223      0.444993      0.686107     Biso  1.000000 D
   D13        1.0     0.181045      0.587267      0.157174     Biso  1.000000 D
   D14        1.0     0.818955      0.412733      0.842826     Biso  1.000000 D
   D15        1.0     0.318955      0.087267      0.342826     Biso  1.000000 D
   D16        1.0     0.681045      0.912732      0.657174     Biso  1.000000 D
   D17        1.0     0.329393      0.176164      0.206319     Biso  1.000000 D
   D18        1.0     0.670607      0.823836      0.793681     Biso  1.000000 D
   D19        1.0     0.170607      0.676164      0.293681     Biso  1.000000 D
   D20        1.0     0.829393      0.323836      0.706319     Biso  1.000000 D
