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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  'XCrySDen XSF file'
_cell_length_a                         24.95882
_cell_length_b                         25.03975
_cell_length_c                         6.81812
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120.11295
_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
   Mg1        1.0     0.612740      0.280541      1.178290     Biso  1.000000 Mg
   Mg2        1.0    -0.304248      0.326580      0.846163     Biso  1.000000 Mg
   Mg3        1.0     0.650923      0.365047      0.519575     Biso  1.000000 Mg
   Mg4        1.0     0.283435      0.613140      0.827061     Biso  1.000000 Mg
   Mg5        1.0     0.330849     -0.304717      1.159121     Biso  1.000000 Mg
   Mg6        1.0     0.368109      0.649128      0.484846     Biso  1.000000 Mg
   O1         1.0     0.642451      0.242930      0.976287     Biso  1.000000 O
   O2         1.0    -0.264887      0.395247      0.645434     Biso  1.000000 O
   O3         1.0     0.583160      0.331180      0.317956     Biso  1.000000 O
   O4         1.0     0.246430      0.643778      1.028864     Biso  1.000000 O
   O5         1.0     0.400140     -0.266492      0.359521     Biso  1.000000 O
   O6         1.0     0.331841      0.581130      0.685484     Biso  1.000000 O
   O7         1.0     0.627244      0.339506      0.953645     Biso  1.000000 O
   O8         1.0     0.637601      0.284555      0.619839     Biso  1.000000 O
   O9         1.0    -0.307123      0.348395      0.287071     Biso  1.000000 O
   O10        1.0     0.342393      0.626355      1.049659     Biso  1.000000 O
   O11        1.0     0.287958      0.637546      0.384116     Biso  1.000000 O
   O12        1.0     0.352700     -0.308169      0.716777     Biso  1.000000 O
   O13        1.0     0.586528      0.216200      0.382772     Biso  1.000000 O
   O14        1.0    -0.239312      0.363799      1.050327     Biso  1.000000 O
   O15        1.0     0.614865      0.396729      0.729686     Biso  1.000000 O
   O16        1.0     0.219384      0.588727      0.623191     Biso  1.000000 O
   O17        1.0     0.369049     -0.240576      0.954353     Biso  1.000000 O
   O18        1.0     0.398851      0.612451      0.273137     Biso  1.000000 O
   C1         1.0     0.617088      0.187539      0.889877     Biso  1.000000 C
   C2         1.0    -0.209177      0.423077      0.558629     Biso  1.000000 C
   C3         1.0     0.561781      0.366805      0.248845     Biso  1.000000 C
   C4         1.0     0.190728      0.617810      1.114891     Biso  1.000000 C
   C5         1.0     0.427826     -0.210842      0.445645     Biso  1.000000 C
   C6         1.0     0.366129      0.558186      0.755011     Biso  1.000000 C
   C7         1.0     0.570839      0.389301      1.050382     Biso  1.000000 C
   C8         1.0     0.600825      0.178631      0.686413     Biso  1.000000 C
   C9         1.0    -0.200429      0.414644      0.355799     Biso  1.000000 C
   C10        1.0     0.390265      0.568267      0.951741     Biso  1.000000 C
   C11        1.0     0.181732      0.601634      0.318263     Biso  1.000000 C
   C12        1.0     0.419700     -0.201952      0.648568     Biso  1.000000 C
   C13        1.0     0.547212      0.427415      0.995522     Biso  1.000000 C
   C14        1.0     0.575044      0.119978      0.603037     Biso  1.000000 C
   C15        1.0    -0.141242      0.445089      0.273719     Biso  1.000000 C
   C16        1.0     0.428394      0.544387      1.004584     Biso  1.000000 C
   C17        1.0     0.122751      0.575070      0.401264     Biso  1.000000 C
   C18        1.0     0.449934     -0.142869      0.729929     Biso  1.000000 C
   C19        1.0     0.515097      0.443052      1.130495     Biso  1.000000 C
   C20        1.0     0.564295      0.069093      0.713785     Biso  1.000000 C
   C21        1.0    -0.089571      0.484003      0.384560     Biso  1.000000 C
   C22        1.0     0.442125      0.510732      0.870011     Biso  1.000000 C
   C23        1.0     0.071461      0.563230      0.289927     Biso  1.000000 C
   C24        1.0     0.488134     -0.091308      0.618131     Biso  1.000000 C
   C25        1.0     0.579927      0.077162      0.914942     Biso  1.000000 C
   C26        1.0    -0.097444      0.492694      0.584848     Biso  1.000000 C
   C27        1.0     0.507166      0.421404      0.324052     Biso  1.000000 C
   C28        1.0     0.079583      0.578729      1.088713     Biso  1.000000 C
   C29        1.0     0.496501     -0.099252      0.417571     Biso  1.000000 C
   C30        1.0     0.417574      0.500444      0.679719     Biso  1.000000 C
   C31        1.0     0.605910      0.134971      1.000008     Biso  1.000000 C
   C32        1.0    -0.155764      0.463241      0.668733     Biso  1.000000 C
   C33        1.0     0.529385      0.383560      0.381520     Biso  1.000000 C
   C34        1.0     0.137754      0.605684      1.004266     Biso  1.000000 C
   C35        1.0     0.467423     -0.157554      0.334638     Biso  1.000000 C
   C36        1.0     0.379725      0.522974      0.624144     Biso  1.000000 C
   C37        1.0     0.605746      0.375095      0.903024     Biso  1.000000 C
   C38        1.0     0.608158      0.228386      0.555702     Biso  1.000000 C
   C39        1.0    -0.250894      0.373657      0.223890     Biso  1.000000 C
   C40        1.0     0.377245      0.603884      1.099811     Biso  1.000000 C
   C41        1.0     0.231683      0.609300      0.449216     Biso  1.000000 C
   C42        1.0     0.378642     -0.252154      0.780514     Biso  1.000000 C
   H1         1.0     0.554118      0.445005      0.845399     Biso  1.000000 H
   H2         1.0     0.562173      0.114040      0.447875     Biso  1.000000 H
   H3         1.0    -0.135672      0.437171      1.119215     Biso  1.000000 H
   H4         1.0     0.447613      0.552280      1.152824     Biso  1.000000 H
   H5         1.0     0.116894      0.562286      0.556438     Biso  1.000000 H
   H6         1.0     0.442213     -0.137203      0.884549     Biso  1.000000 H
   H7         1.0     0.571357      0.036756      1.000982     Biso  1.000000 H
   H8         1.0    -0.056504      0.523518      0.671283     Biso  1.000000 H
   H9         1.0     0.481542      0.434177      0.425482     Biso  1.000000 H
   H10        1.0     0.038906      0.569271      1.001941     Biso  1.000000 H
   H11        1.0     0.526735     -0.058476      0.329996     Biso  1.000000 H
   H12        1.0     0.428368      0.473154      0.579105     Biso  1.000000 H
   H13        1.0     0.618943      0.141658      1.155408     Biso  1.000000 H
   H14        1.0    -0.162194      0.470609      0.823359     Biso  1.000000 H
   H15        1.0     0.523010      0.365942      0.531416     Biso  1.000000 H
   H16        1.0     0.144376      0.618623      0.848867     Biso  1.000000 H
   H17        1.0     0.474596     -0.164005      0.179861     Biso  1.000000 H
   H18        1.0     0.359800      0.514868      0.476966     Biso  1.000000 H
   N1         1.0     0.476609      0.481609      0.909445     Biso  1.000000 N
   N2         1.0     0.485339      0.476798      1.089830     Biso  1.000000 N
   N3         1.0    -0.032884      0.511574      0.282832     Biso  1.000000 N
   N4         1.0     0.014780      0.535728      0.391648     Biso  1.000000 N
   N5         1.0     0.537609      0.012744      0.611388     Biso  1.000000 N
   N6         1.0     0.515060     -0.034822      0.719751     Biso  1.000000 N
