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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         'MIL_47(V)_LargePore_Semi-Ferromagnetic'
_cell_length_a                         16.31061
_cell_length_b                         13.91427
_cell_length_c                         6.85121
_cell_angle_alpha                      89.98019
_cell_angle_beta                       90.07617
_cell_angle_gamma                      89.99968
_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     0.748928      0.738876      0.218421     Biso  1.000000 V
   V2         1.0     0.748928      0.761084      0.718414     Biso  1.000000 V
   V3         1.0     0.248911      0.260843      0.218636     Biso  1.000000 V
   V4         1.0     0.248912      0.239135      0.718714     Biso  1.000000 V
   O1         1.0     0.661912      0.656177      0.332160     Biso  1.000000 O
   O2         1.0     0.162706      0.156658      0.832516     Biso  1.000000 O
   O3         1.0     0.838069      0.665300      0.665970     Biso  1.000000 O
   O4         1.0     0.336700      0.164935      0.165587     Biso  1.000000 O
   O5         1.0     0.162896      0.336879      0.663853     Biso  1.000000 O
   O6         1.0     0.662196      0.837319      0.163611     Biso  1.000000 O
   O7         1.0     0.333449      0.344985      0.334734     Biso  1.000000 O
   O8         1.0     0.833422      0.846383      0.835050     Biso  1.000000 O
   O9         1.0     0.336669      0.334999      0.665596     Biso  1.000000 O
   O10        1.0     0.838063      0.834642      0.165846     Biso  1.000000 O
   O11        1.0     0.162666      0.343314      0.332513     Biso  1.000000 O
   O12        1.0     0.661906      0.843797      0.832023     Biso  1.000000 O
   O13        1.0     0.833404      0.653578      0.335193     Biso  1.000000 O
   O14        1.0     0.333405      0.154981      0.834739     Biso  1.000000 O
   O15        1.0     0.662179      0.662637      0.663738     Biso  1.000000 O
   O16        1.0     0.162853      0.163067      0.163849     Biso  1.000000 O
   O17        1.0     0.748872      0.695812      0.993067     Biso  1.000000 O
   O18        1.0     0.248817      0.195446      0.494234     Biso  1.000000 O
   O19        1.0     0.248820      0.304568      0.994102     Biso  1.000000 O
   O20        1.0     0.748875      0.804147      0.493003     Biso  1.000000 O
   C1         1.0     0.528686      0.534954      0.326454     Biso  1.000000 C
   C2         1.0     0.029195      0.035458      0.826527     Biso  1.000000 C
   C3         1.0     0.969485      0.535551      0.681435     Biso  1.000000 C
   C4         1.0     0.468325      0.035129      0.181245     Biso  1.000000 C
   C5         1.0     0.035015      0.471554      0.680961     Biso  1.000000 C
   C6         1.0     0.533864      0.971145      0.180704     Biso  1.000000 C
   C7         1.0     0.463036      0.471514      0.326956     Biso  1.000000 C
   C8         1.0     0.963520      0.972044      0.827078     Biso  1.000000 C
   C9         1.0     0.468247      0.464847      0.681363     Biso  1.000000 C
   C10        1.0     0.969408      0.964428      0.181301     Biso  1.000000 C
   C11        1.0     0.029102      0.464454      0.326651     Biso  1.000000 C
   C12        1.0     0.528613      0.964983      0.826318     Biso  1.000000 C
   C13        1.0     0.963427      0.527866      0.327245     Biso  1.000000 C
   C14        1.0     0.462959      0.028420      0.826862     Biso  1.000000 C
   C15        1.0     0.533786      0.528834      0.680861     Biso  1.000000 C
   C16        1.0     0.034934      0.028425      0.180868     Biso  1.000000 C
   C17        1.0     0.564432      0.564082      0.503334     Biso  1.000000 C
   C18        1.0     0.634605      0.632475      0.499965     Biso  1.000000 C
   C19        1.0     0.065259      0.064153      0.003377     Biso  1.000000 C
   C20        1.0     0.135231      0.132632      0.000119     Biso  1.000000 C
   C21        1.0     0.933289      0.563951      0.504551     Biso  1.000000 C
   C22        1.0     0.863197      0.632473      0.502238     Biso  1.000000 C
   C23        1.0     0.432480      0.064048      0.004263     Biso  1.000000 C
   C24        1.0     0.362602      0.132674      0.001873     Biso  1.000000 C
   C25        1.0     0.065255      0.435796      0.503465     Biso  1.000000 C
   C26        1.0     0.135233      0.367325      0.500087     Biso  1.000000 C
   C27        1.0     0.564436      0.935877      0.003166     Biso  1.000000 C
   C28        1.0     0.634609      0.867489      0.999810     Biso  1.000000 C
   C29        1.0     0.432482      0.435905      0.504350     Biso  1.000000 C
   C30        1.0     0.362605      0.367277      0.501842     Biso  1.000000 C
   C31        1.0     0.933296      0.935994      0.004381     Biso  1.000000 C
   C32        1.0     0.863203      0.867477      0.002082     Biso  1.000000 C
   H1         1.0     0.553284      0.563150      0.190301     Biso  1.000000 H
   H2         1.0     0.053483      0.064022      0.690371     Biso  1.000000 H
   H3         1.0     0.945341      0.564452      0.817478     Biso  1.000000 H
   H4         1.0     0.443960      0.063651      0.317395     Biso  1.000000 H
   H5         1.0     0.063925      0.448617      0.816636     Biso  1.000000 H
   H6         1.0     0.562571      0.947838      0.316364     Biso  1.000000 H
   H7         1.0     0.434359      0.448461      0.191198     Biso  1.000000 H
   H8         1.0     0.934517      0.949391      0.691430     Biso  1.000000 H
   H9         1.0     0.443824      0.436343      0.817509     Biso  1.000000 H
   H10        1.0     0.945194      0.935554      0.317340     Biso  1.000000 H
   H11        1.0     0.053326      0.435864      0.190492     Biso  1.000000 H
   H12        1.0     0.553151      0.936771      0.690157     Biso  1.000000 H
   H13        1.0     0.934357      0.550491      0.191627     Biso  1.000000 H
   H14        1.0     0.434223      0.051454      0.691127     Biso  1.000000 H
   H15        1.0     0.562431      0.552160      0.816549     Biso  1.000000 H
   H16        1.0     0.063776      0.051393      0.316570     Biso  1.000000 H
