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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  'ÿÿw structure                         '
_cell_length_a                         9.56446
_cell_length_b                         9.73230
_cell_length_c                         13.83812
_cell_angle_alpha                      90.91911
_cell_angle_beta                       90.83918
_cell_angle_gamma                      90.00105
_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
   Sn1        1.0     0.000027      0.491566      0.711718     Biso  1.000000 Sn
   Sn2        1.0     0.500953      0.004508      0.284112     Biso  1.000000 Sn
   P1         1.0     0.004609      0.495698      0.221461     Biso  1.000000 P
   P2         1.0     0.502696      0.983408      0.777283     Biso  1.000000 P
   P3         1.0     0.991089      0.000382      0.498244     Biso  1.000000 P
   P4         1.0     0.499214      0.503471      0.999210     Biso  1.000000 P
   S1         1.0     0.007381      0.176821      0.418491     Biso  1.000000 S
   S2         1.0     0.976785      0.830199      0.406496     Biso  1.000000 S
   S3         1.0     0.331983      0.535394      0.906685     Biso  1.000000 S
   S4         1.0     0.687107      0.492095      0.928281     Biso  1.000000 S
   S5         1.0     0.513363      0.670074      0.093591     Biso  1.000000 S
   S6         1.0     0.465732      0.321484      0.067473     Biso  1.000000 S
   S7         1.0     0.167261      0.980443      0.585458     Biso  1.000000 S
   S8         1.0     0.816063      0.012400      0.583241     Biso  1.000000 S
   S9         1.0     0.018812      0.322672      0.135323     Biso  1.000000 S
   S10        1.0     0.007792      0.671976      0.136617     Biso  1.000000 S
   S11        1.0     0.201337      0.510837      0.608723     Biso  1.000000 S
   S12        1.0     0.784582      0.492431      0.615157     Biso  1.000000 S
   S13        1.0     0.502919      0.798138      0.382615     Biso  1.000000 S
   S14        1.0     0.482527      0.207043      0.386174     Biso  1.000000 S
   S15        1.0     0.326856      0.973932      0.863241     Biso  1.000000 S
   S16        1.0     0.681472      0.979916      0.863168     Biso  1.000000 S
   S17        1.0     0.992118      0.693029      0.821526     Biso  1.000000 S
   S18        1.0     0.010825      0.288647      0.810045     Biso  1.000000 S
   S19        1.0     0.821891      0.486920      0.298324     Biso  1.000000 S
   S20        1.0     0.173400      0.503139      0.316442     Biso  1.000000 S
   S21        1.0     0.491674      0.165433      0.703422     Biso  1.000000 S
   S22        1.0     0.503895      0.820230      0.680099     Biso  1.000000 S
   S23        1.0     0.706222      0.005888      0.180873     Biso  1.000000 S
   S24        1.0     0.297882     -0.007690      0.174796     Biso  1.000000 S
   Na1        1.0     0.304275      0.715541      0.234082     Biso  1.000000 Na
   Na2        1.0     0.724125      0.295676      0.160769     Biso  1.000000 Na
   Na3        1.0     0.263410      0.719556      0.750885     Biso  1.000000 Na
   Na4        1.0     0.703091      0.672785      0.773664     Biso  1.000000 Na
   Na5        1.0     0.289816      0.279647      0.224733     Biso  1.000000 Na
   Na6        1.0     0.740392      0.745513      0.258282     Biso  1.000000 Na
   Na7        1.0     0.262706      0.775282      0.007733     Biso  1.000000 Na
   Na8        1.0     0.724861      0.269171      0.795942     Biso  1.000000 Na
   Na9        1.0     0.297453      0.265999      0.839200     Biso  1.000000 Na
   Na10       1.0     0.766554      0.750819      0.008817     Biso  1.000000 Na
   Na11       1.0     0.240822      0.737569      0.482256     Biso  1.000000 Na
   Na12       1.0     0.738732      0.258393      0.484329     Biso  1.000000 Na
   Na13       1.0     0.252777      0.249727      0.526305     Biso  1.000000 Na
   Na14       1.0     0.734307      0.748700      0.519688     Biso  1.000000 Na
   Na15       1.0     0.005797      0.023353      0.247312     Biso  1.000000 Na
   Na16       1.0    -0.011316     -0.007413      0.749195     Biso  1.000000 Na
   Na17       1.0     0.030494      0.478768      0.967372     Biso  1.000000 Na
   Na18       1.0     0.987850      0.493237      0.466431     Biso  1.000000 Na
   Na19       1.0     0.490779      0.004630      0.530690     Biso  1.000000 Na
   Na20       1.0     0.507608      0.036560      0.027027     Biso  1.000000 Na
