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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         'MIL_47(V)_LargePore_AntiFerromagnetic3'
_cell_length_a                         16.23054
_cell_length_b                         13.97504
_cell_length_c                         6.85427
_cell_angle_alpha                      89.99999
_cell_angle_beta                       90.08054
_cell_angle_gamma                      89.99999
_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     0.748954      0.739195      0.218594     Biso  1.000000 V
   V2         1.0     0.748955      0.760761      0.718594     Biso  1.000000 V
   V3         1.0     0.248954      0.260761      0.218594     Biso  1.000000 V
   V4         1.0     0.248954      0.239195      0.718594     Biso  1.000000 V
   O1         1.0     0.662059      0.657344      0.332265     Biso  1.000000 O
   O2         1.0     0.162061      0.157342      0.832265     Biso  1.000000 O
   O3         1.0     0.837361      0.665532      0.665668     Biso  1.000000 O
   O4         1.0     0.337362      0.165534      0.165668     Biso  1.000000 O
   O5         1.0     0.162798      0.336865      0.663534     Biso  1.000000 O
   O6         1.0     0.662799      0.836867      0.163534     Biso  1.000000 O
   O7         1.0     0.333590      0.344842      0.335023     Biso  1.000000 O
   O8         1.0     0.833592      0.844840      0.835023     Biso  1.000000 O
   O9         1.0     0.337361      0.334423      0.665668     Biso  1.000000 O
   O10        1.0     0.837362      0.834421      0.165668     Biso  1.000000 O
   O11        1.0     0.162060      0.342613      0.332265     Biso  1.000000 O
   O12        1.0     0.662062      0.842615      0.832265     Biso  1.000000 O
   O13        1.0     0.833589      0.655113      0.335023     Biso  1.000000 O
   O14        1.0     0.333591      0.155115      0.835023     Biso  1.000000 O
   O15        1.0     0.662797      0.663092      0.663534     Biso  1.000000 O
   O16        1.0     0.162799      0.163090      0.163535     Biso  1.000000 O
   O17        1.0     0.748824      0.695645      0.994226     Biso  1.000000 O
   O18        1.0     0.248825      0.195645      0.494226     Biso  1.000000 O
   O19        1.0     0.248824      0.304311      0.994226     Biso  1.000000 O
   O20        1.0     0.748825      0.804311      0.494225     Biso  1.000000 O
   C1         1.0     0.527915      0.536598      0.326715     Biso  1.000000 C
   C2         1.0     0.027918      0.036594      0.826715     Biso  1.000000 C
   C3         1.0     0.969779      0.536502      0.681048     Biso  1.000000 C
   C4         1.0     0.469779      0.036503      0.181047     Biso  1.000000 C
   C5         1.0     0.035260      0.472281      0.680531     Biso  1.000000 C
   C6         1.0     0.535260      0.972281      0.180530     Biso  1.000000 C
   C7         1.0     0.462324      0.472906      0.327307     Biso  1.000000 C
   C8         1.0     0.962327      0.972901      0.827307     Biso  1.000000 C
   C9         1.0     0.469779      0.463453      0.681047     Biso  1.000000 C
   C10        1.0     0.969781      0.963451      0.181047     Biso  1.000000 C
   C11        1.0     0.027915      0.463358      0.326715     Biso  1.000000 C
   C12        1.0     0.527920      0.963365      0.826714     Biso  1.000000 C
   C13        1.0     0.962324      0.527050      0.327307     Biso  1.000000 C
   C14        1.0     0.462328      0.027056      0.827306     Biso  1.000000 C
   C15        1.0     0.535260      0.527675      0.680531     Biso  1.000000 C
   C16        1.0     0.035261      0.027673      0.180531     Biso  1.000000 C
   C17        1.0     0.564791      0.564456      0.503266     Biso  1.000000 C
   C18        1.0     0.634838      0.632989      0.499856     Biso  1.000000 C
   C19        1.0     0.064793      0.064453      0.003266     Biso  1.000000 C
   C20        1.0     0.134840      0.132987      0.999856     Biso  1.000000 C
   C21        1.0     0.932906      0.564194      0.504395     Biso  1.000000 C
   C22        1.0     0.863037      0.632989      0.502004     Biso  1.000000 C
   C23        1.0     0.432908      0.064198      0.004394     Biso  1.000000 C
   C24        1.0     0.363039      0.132992      0.002004     Biso  1.000000 C
   C25        1.0     0.064791      0.435500      0.503266     Biso  1.000000 C
   C26        1.0     0.134839      0.366967      0.499855     Biso  1.000000 C
   C27        1.0     0.564793      0.935503      0.003265     Biso  1.000000 C
   C28        1.0     0.634841      0.866970      0.999855     Biso  1.000000 C
   C29        1.0     0.432907      0.435761      0.504395     Biso  1.000000 C
   C30        1.0     0.363038      0.366966      0.502004     Biso  1.000000 C
   C31        1.0     0.932909      0.935758      0.004395     Biso  1.000000 C
   C32        1.0     0.863040      0.866963      0.002004     Biso  1.000000 C
   H1         1.0     0.551529      0.566016      0.190715     Biso  1.000000 H
   H2         1.0     0.051533      0.066011      0.690715     Biso  1.000000 H
   H3         1.0     0.946283      0.566207      0.816979     Biso  1.000000 H
   H4         1.0     0.446281      0.066205      0.316979     Biso  1.000000 H
   H5         1.0     0.064743      0.450022      0.816021     Biso  1.000000 H
   H6         1.0     0.564742      0.950019      0.316021     Biso  1.000000 H
   H7         1.0     0.432763      0.450906      0.191817     Biso  1.000000 H
   H8         1.0     0.932766      0.950901      0.691816     Biso  1.000000 H
   H9         1.0     0.446284      0.433748      0.816979     Biso  1.000000 H
   H10        1.0     0.946285      0.933747      0.316979     Biso  1.000000 H
   H11        1.0     0.051530      0.433940      0.190715     Biso  1.000000 H
   H12        1.0     0.551536      0.933949      0.690713     Biso  1.000000 H
   H13        1.0     0.932762      0.549049      0.191817     Biso  1.000000 H
   H14        1.0     0.432769      0.049058      0.691815     Biso  1.000000 H
   H15        1.0     0.564744      0.549934      0.816021     Biso  1.000000 H
   H16        1.0     0.064745      0.049933      0.316021     Biso  1.000000 H
