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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         'MIL_47(V)_LargePore_AntiFerromagnetic2'
_cell_length_a                         16.23684
_cell_length_b                         13.96850
_cell_length_c                         6.85483
_cell_angle_alpha                      90.00040
_cell_angle_beta                       90.08141
_cell_angle_gamma                      90.00001
_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
   V1         1.0     0.748948      0.739193      0.218591     Biso  1.000000 V
   V2         1.0     0.748949      0.760763      0.718591     Biso  1.000000 V
   V3         1.0     0.248951      0.260762      0.218594     Biso  1.000000 V
   V4         1.0     0.248950      0.239193      0.718594     Biso  1.000000 V
   O1         1.0     0.662089      0.657299      0.332285     Biso  1.000000 O
   O2         1.0     0.162091      0.157297      0.832288     Biso  1.000000 O
   O3         1.0     0.837322      0.665493      0.665650     Biso  1.000000 O
   O4         1.0     0.337324      0.165493      0.165653     Biso  1.000000 O
   O5         1.0     0.162818      0.336896      0.663529     Biso  1.000000 O
   O6         1.0     0.662818      0.836898      0.163527     Biso  1.000000 O
   O7         1.0     0.333567      0.344873      0.335029     Biso  1.000000 O
   O8         1.0     0.833566      0.844873      0.835028     Biso  1.000000 O
   O9         1.0     0.337325      0.334462      0.665652     Biso  1.000000 O
   O10        1.0     0.837325      0.834460      0.165650     Biso  1.000000 O
   O11        1.0     0.162092      0.342658      0.332286     Biso  1.000000 O
   O12        1.0     0.662091      0.842661      0.832284     Biso  1.000000 O
   O13        1.0     0.833564      0.655080      0.335026     Biso  1.000000 O
   O14        1.0     0.333567      0.155083      0.835029     Biso  1.000000 O
   O15        1.0     0.662816      0.663062      0.663529     Biso  1.000000 O
   O16        1.0     0.162819      0.163058      0.163531     Biso  1.000000 O
   O17        1.0     0.748817      0.695621      0.994244     Biso  1.000000 O
   O18        1.0     0.248821      0.195620      0.494247     Biso  1.000000 O
   O19        1.0     0.248821      0.304334      0.994248     Biso  1.000000 O
   O20        1.0     0.748819      0.804335      0.494244     Biso  1.000000 O
   C1         1.0     0.527969      0.536528      0.326722     Biso  1.000000 C
   C2         1.0     0.027972      0.036523      0.826722     Biso  1.000000 C
   C3         1.0     0.969730      0.536452      0.681036     Biso  1.000000 C
   C4         1.0     0.469731      0.036453      0.181037     Biso  1.000000 C
   C5         1.0     0.035230      0.472260      0.680522     Biso  1.000000 C
   C6         1.0     0.535231      0.972261      0.180523     Biso  1.000000 C
   C7         1.0     0.462358      0.472866      0.327311     Biso  1.000000 C
   C8         1.0     0.962361      0.972862      0.827311     Biso  1.000000 C
   C9         1.0     0.469732      0.463504      0.681037     Biso  1.000000 C
   C10        1.0     0.969734      0.963502      0.181037     Biso  1.000000 C
   C11        1.0     0.027970      0.463428      0.326721     Biso  1.000000 C
   C12        1.0     0.527974      0.963435      0.826720     Biso  1.000000 C
   C13        1.0     0.962358      0.527089      0.327310     Biso  1.000000 C
   C14        1.0     0.462362      0.027096      0.827309     Biso  1.000000 C
   C15        1.0     0.535232      0.527697      0.680524     Biso  1.000000 C
   C16        1.0     0.035234      0.027694      0.180523     Biso  1.000000 C
   C17        1.0     0.564813      0.564421      0.503267     Biso  1.000000 C
   C18        1.0     0.634863      0.632949      0.499858     Biso  1.000000 C
   C19        1.0     0.064816      0.064418      0.003268     Biso  1.000000 C
   C20        1.0     0.134866      0.132946      0.999860     Biso  1.000000 C
   C21        1.0     0.932887      0.564176      0.504390     Biso  1.000000 C
   C22        1.0     0.863008      0.632956      0.501995     Biso  1.000000 C
   C23        1.0     0.432890      0.064179      0.004390     Biso  1.000000 C
   C24        1.0     0.363010      0.132958      0.001997     Biso  1.000000 C
   C25        1.0     0.064814      0.435535      0.503267     Biso  1.000000 C
   C26        1.0     0.134865      0.367008      0.499859     Biso  1.000000 C
   C27        1.0     0.564816      0.935539      0.003266     Biso  1.000000 C
   C28        1.0     0.634866      0.867011      0.999857     Biso  1.000000 C
   C29        1.0     0.432888      0.435779      0.504391     Biso  1.000000 C
   C30        1.0     0.363010      0.366998      0.501998     Biso  1.000000 C
   C31        1.0     0.932890      0.935776      0.004391     Biso  1.000000 C
   C32        1.0     0.863010      0.866997      0.001996     Biso  1.000000 C
   H1         1.0     0.551622      0.565893      0.190722     Biso  1.000000 H
   H2         1.0     0.051626      0.065887      0.690722     Biso  1.000000 H
   H3         1.0     0.946195      0.566104      0.816969     Biso  1.000000 H
   H4         1.0     0.446194      0.066103      0.316970     Biso  1.000000 H
   H5         1.0     0.064686      0.449981      0.816017     Biso  1.000000 H
   H6         1.0     0.564685      0.949979      0.316018     Biso  1.000000 H
   H7         1.0     0.432822      0.450848      0.191817     Biso  1.000000 H
   H8         1.0     0.932826      0.950842      0.691817     Biso  1.000000 H
   H9         1.0     0.446198      0.433851      0.816970     Biso  1.000000 H
   H10        1.0     0.946199      0.933850      0.316971     Biso  1.000000 H
   H11        1.0     0.051624      0.434063      0.190721     Biso  1.000000 H
   H12        1.0     0.551630      0.934072      0.690719     Biso  1.000000 H
   H13        1.0     0.932824      0.549107      0.191815     Biso  1.000000 H
   H14        1.0     0.432829      0.049116      0.691815     Biso  1.000000 H
   H15        1.0     0.564688      0.549977      0.816018     Biso  1.000000 H
   H16        1.0     0.064689      0.049975      0.316018     Biso  1.000000 H
