
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1

_chemical_name_common                  ''
_cell_length_a                         8.2062(9)
_cell_length_b                         8.2062(9)
_cell_length_c                         22.296(4)
_cell_angle_alpha                      90.000000
_cell_angle_beta                       90.000000
_cell_angle_gamma                      120.000000
_cell_volume                           1300.294529
_space_group_name_H-M_alt              'R -3 c'
_space_group_IT_number                 167

loop_
_space_group_symop_operation_xyz
   'x, y, z'
   '-x, -y, -z'
   '-y, x-y, z'
   'y, -x+y, -z'
   '-x+y, -x, z'
   'x-y, x, -z'
   'y, x, -z+1/2'
   '-y, -x, z+1/2'
   'x-y, -y, -z+1/2'
   '-x+y, y, z+1/2'
   '-x, -x+y, -z+1/2'
   'x, x-y, z+1/2'
   'x+2/3, y+1/3, z+1/3'
   '-x+2/3, -y+1/3, -z+1/3'
   '-y+2/3, x-y+1/3, z+1/3'
   'y+2/3, -x+y+1/3, -z+1/3'
   '-x+y+2/3, -x+1/3, z+1/3'
   'x-y+2/3, x+1/3, -z+1/3'
   'y+2/3, x+1/3, -z+5/6'
   '-y+2/3, -x+1/3, z+5/6'
   'x-y+2/3, -y+1/3, -z+5/6'
   '-x+y+2/3, y+1/3, z+5/6'
   '-x+2/3, -x+y+1/3, -z+5/6'
   'x+2/3, x-y+1/3, z+5/6'
   'x+1/3, y+2/3, z+2/3'
   '-x+1/3, -y+2/3, -z+2/3'
   '-y+1/3, x-y+2/3, z+2/3'
   'y+1/3, -x+y+2/3, -z+2/3'
   '-x+y+1/3, -x+2/3, z+2/3'
   'x-y+1/3, x+2/3, -z+2/3'
   'y+1/3, x+2/3, -z+1/6'
   '-y+1/3, -x+2/3, z+1/6'
   'x-y+1/3, -y+2/3, -z+1/6'
   '-x+y+1/3, y+2/3, z+1/6'
   '-x+1/3, -x+y+2/3, -z+1/6'
   'x+1/3, x-y+2/3, z+1/6'

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
   Co1        1.0     0.000000     0.000000     0.000000    Uani  0.021333 Co
   O1         1.0     0.2168(5)    0.2084(4)    0.05368(14) Uani  0.032000 O
   C3         1.0     0.2109(9)    0.333333     0.083333    Uani  0.029289 C
   H1         0.5000  0.152900     0.365700     0.075900    Uiso  0.035000 H
   C4         1.0     0.666667     0.333333     0.0300(4)   Uani  0.054667 C
   H2         1.0     0.624900     0.383000    -0.002300    Uiso  0.065000 H
   N1         0.3300  0.583000     0.249700     0.0833(4)   Uani  0.045556 N
   H11        0.3300  0.572100     0.161100     0.109600    Uiso  0.100000 H

