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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  ''
_cell_length_a                         5.66300
_cell_length_b                         34.49699
_cell_length_c                         5.62200
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_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
   Ir1        1.0     0.965633      0.343343      0.480197     Biso  1.000000 Ir
   Ir2        1.0     0.534367      0.656658      0.980197     Biso  1.000000 Ir
   Ir3        1.0     0.034367      0.656658      0.519803     Biso  1.000000 Ir
   Ir4        1.0     0.465633      0.343343      0.019803     Biso  1.000000 Ir
   Ir5        1.0     0.004529      0.114750      0.500296     Biso  1.000000 Ir
   Ir6        1.0     0.495471      0.885250      0.000296     Biso  1.000000 Ir
   Ir7        1.0     0.995471      0.885250      0.499704     Biso  1.000000 Ir
   Ir8        1.0     0.504529      0.114750      0.999704     Biso  1.000000 Ir
   Ir9        1.0     0.000000      0.000000      0.500000     Biso  1.000000 Ir
   Ir10       1.0     0.500000      0.000000      0.000000     Biso  1.000000 Ir
   Ir11       1.0     0.995706      0.770307      0.500053     Biso  1.000000 Ir
   Ir12       1.0     0.504294      0.229693      0.000053     Biso  1.000000 Ir
   Ir13       1.0     0.004294      0.229693      0.499947     Biso  1.000000 Ir
   Ir14       1.0     0.495706      0.770307      0.999947     Biso  1.000000 Ir
   O1         1.0     0.538314      0.285206      0.091470     Biso  1.000000 O
   O2         1.0     0.961686      0.714794      0.591470     Biso  1.000000 O
   O3         1.0     0.461686      0.714794      0.908530     Biso  1.000000 O
   O4         1.0     0.038314      0.285206      0.408530     Biso  1.000000 O
   O5         1.0     0.024580      0.057360      0.421572     Biso  1.000000 O
   O6         1.0     0.475420      0.942640      0.921572     Biso  1.000000 O
   O7         1.0     0.975420      0.942640      0.578428     Biso  1.000000 O
   O8         1.0     0.524580      0.057360      0.078428     Biso  1.000000 O
   O9         1.0     0.013155      0.828084      0.422662     Biso  1.000000 O
   O10        1.0     0.486845      0.171916      0.922662     Biso  1.000000 O
   O11        1.0     0.986845      0.171916      0.577338     Biso  1.000000 O
   O12        1.0     0.513155      0.828084      0.077338     Biso  1.000000 O
   O13        1.0     0.714868      0.239496      0.709181     Biso  1.000000 O
   O14        1.0     0.785132      0.760504      0.209181     Biso  1.000000 O
   O15        1.0     0.285132      0.760504      0.290819     Biso  1.000000 O
   O16        1.0     0.214868      0.239496      0.790819     Biso  1.000000 O
   O17        1.0     0.724965      0.334047      0.746008     Biso  1.000000 O
   O18        1.0     0.775035      0.665953      0.246008     Biso  1.000000 O
   O19        1.0     0.275035      0.665953      0.253992     Biso  1.000000 O
   O20        1.0     0.224965      0.334047      0.753992     Biso  1.000000 O
   O21        1.0     0.299516      0.123752      0.294904     Biso  1.000000 O
   O22        1.0     0.200483      0.876248      0.794904     Biso  1.000000 O
   O23        1.0     0.700484      0.876248      0.705096     Biso  1.000000 O
   O24        1.0     0.799516      0.123752      0.205096     Biso  1.000000 O
   O25        1.0     0.710002      0.105494      0.705117     Biso  1.000000 O
   O26        1.0     0.789998      0.894506      0.205117     Biso  1.000000 O
   O27        1.0     0.289998      0.894506      0.294883     Biso  1.000000 O
   O28        1.0     0.210002      0.105494      0.794883     Biso  1.000000 O
   O29        1.0     0.706358      0.781221      0.711432     Biso  1.000000 O
   O30        1.0     0.793642      0.218779      0.211432     Biso  1.000000 O
   O31        1.0     0.293642      0.218779      0.288568     Biso  1.000000 O
   O32        1.0     0.206358      0.781221      0.788568     Biso  1.000000 O
   O33        1.0     0.292270      0.990462      0.292063     Biso  1.000000 O
   O34        1.0     0.207730      0.009538      0.792063     Biso  1.000000 O
   O35        1.0     0.707730      0.009538      0.707937     Biso  1.000000 O
   O36        1.0     0.792270      0.990462      0.207937     Biso  1.000000 O
   O37        1.0     0.282361      0.644071      0.745991     Biso  1.000000 O
   O38        1.0     0.217639      0.355930      0.245991     Biso  1.000000 O
   O39        1.0     0.717639      0.355930      0.254009     Biso  1.000000 O
   O40        1.0     0.782361      0.644071      0.754009     Biso  1.000000 O
   Sr1        1.0     0.969568      0.289238      0.983309     Biso  1.000000 Sr
   Sr2        1.0     0.530432      0.710762      0.483309     Biso  1.000000 Sr
   Sr3        1.0     0.030432      0.710762      0.016691     Biso  1.000000 Sr
   Sr4        1.0     0.469568      0.289238      0.516691     Biso  1.000000 Sr
   Sr5        1.0     0.460897      0.057409      0.507537     Biso  1.000000 Sr
   Sr6        1.0     0.039103      0.942591      0.007537     Biso  1.000000 Sr
   Sr7        1.0     0.539103      0.942591      0.492463     Biso  1.000000 Sr
   Sr8        1.0     0.960897      0.057409      0.992463     Biso  1.000000 Sr
   Sr9        1.0     0.453305      0.827835      0.508030     Biso  1.000000 Sr
   Sr10       1.0     0.046695      0.172165      0.008030     Biso  1.000000 Sr
   Sr11       1.0     0.546695      0.172165      0.491970     Biso  1.000000 Sr
   Sr12       1.0     0.953305      0.827835      0.991970     Biso  1.000000 Sr
