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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  ''
_cell_length_a                         6.60565
_cell_length_b                         11.71440
_cell_length_c                         20.73790
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_space_group_name_H-M_alt              'F d d d'
_space_group_IT_number                 70

loop_
_space_group_symop_operation_xyz
   'x, y, z'
   '-x, -y, -z'
   '-x+3/4, -y+3/4, z'
   'x+1/4, y+1/4, -z'
   '-x+3/4, y, -z+3/4'
   'x+1/4, -y, z+1/4'
   'x, -y+3/4, -z+3/4'
   '-x, y+1/4, z+1/4'
   'x, y+1/2, z+1/2'
   '-x, -y+1/2, -z+1/2'
   '-x+3/4, -y+1/4, z+1/2'
   'x+1/4, y+3/4, -z+1/2'
   '-x+3/4, y+1/2, -z+1/4'
   'x+1/4, -y+1/2, z+3/4'
   'x, -y+1/4, -z+1/4'
   '-x, y+3/4, z+3/4'
   'x+1/2, y, z+1/2'
   '-x+1/2, -y, -z+1/2'
   '-x+1/4, -y+3/4, z+1/2'
   'x+3/4, y+1/4, -z+1/2'
   '-x+1/4, y, -z+1/4'
   'x+3/4, -y, z+3/4'
   'x+1/2, -y+3/4, -z+1/4'
   '-x+1/2, y+1/4, z+3/4'
   'x+1/2, y+1/2, z'
   '-x+1/2, -y+1/2, -z'
   '-x+1/4, -y+1/4, z'
   'x+3/4, y+3/4, -z'
   '-x+1/4, y+1/2, -z+3/4'
   'x+3/4, -y+1/2, z+1/4'
   'x+1/2, -y+1/4, -z+3/4'
   '-x+1/2, y+3/4, z+1/4'

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_U_iso_or_equiv
   _atom_site_type_symbol
   P1         1.0     0.125000      0.125000      0.625000     Uiso  2.247090 P
   S1         0.6682  0.220540      0.266660      0.322320     Uiso  1.290537 S
   S4         0.3318  0.220540      0.266660      0.322320     Uiso  1.605620 S
   Na01       0.0714  0.081190      0.112890      0.495870     Uiso  0.050660 Na
   Na02       0.0247  0.020340      0.334880      0.184980     Uiso  0.050660 Na
   Na03       0.0258  0.069170      0.327510      0.073320     Uiso  0.050660 Na
   Na04       0.0233  0.277100      0.109170      0.132680     Uiso  0.050660 Na
   Na05       0.0141  0.011650      0.138760      0.084870     Uiso  0.050660 Na
   Na06       0.0257  0.372520      0.005590      0.100860     Uiso  0.050660 Na
   Na07       0.0259  0.009420      0.340080      0.031650     Uiso  0.050660 Na
   Na08       0.0259  0.109210      0.277420      0.056690     Uiso  0.050660 Na
   Na09       0.0259  0.283400      0.307400      0.170050     Uiso  0.050660 Na
   Na10       0.0190  0.013330      0.259370      0.004910     Uiso  0.050660 Na
   Na11       0.0257  0.054830      0.058380      0.042910     Uiso  0.050660 Na
   Na12       0.0259  0.281830      0.307650      0.170600     Uiso  0.050660 Na
   Na13       0.0245  0.094000      0.015700      0.464340     Uiso  0.050660 Na
   Na14       0.0183  0.119230      0.275070      0.053520     Uiso  0.050660 Na
   Na15       0.0256  0.288960      0.024170      0.049440     Uiso  0.050660 Na
   Na16       0.0254  0.253730      0.024320      0.100420     Uiso  0.050660 Na
   Na17       0.0259  0.415700      0.012680      0.052970     Uiso  0.050660 Na
   Na18       0.0257  0.273640      0.108820      0.134810     Uiso  0.050660 Na
   Na19       0.0165  0.091720      0.254270      0.101020     Uiso  0.050660 Na
   Na20       0.0259  0.088210      0.324200      0.052920     Uiso  0.050660 Na
   Na21       0.0234  0.127110      0.429230      0.097650     Uiso  0.050660 Na
   Na22       0.0259  0.415700      0.012680      0.052970     Uiso  0.050660 Na
   Na23       0.0259  0.122680      0.276080      0.253390     Uiso  0.050660 Na
   Na24       0.0254  0.157460      0.049560      0.042550     Uiso  0.050660 Na
   Na25       0.0257  0.361150      0.025490      0.106780     Uiso  0.050660 Na
   Na26       0.0258  0.114320      0.387950      0.052990     Uiso  0.050660 Na
   Na27       0.0259  0.154420      0.065290      0.373130     Uiso  0.050660 Na
   Na28       0.0256  0.034650      0.150790      0.067490     Uiso  0.050660 Na
   Na29       0.0256  0.016690      0.037560      0.202230     Uiso  0.050660 Na

