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

_chemical_name_common                  'C Si'
_cell_length_a                         3.081000
_cell_length_b                         3.081000
_cell_length_c                         10.053000
_cell_angle_alpha                      90.000000
_cell_angle_beta                       90.000000
_cell_angle_gamma                      120.000000
_cell_volume                           82.643701
_space_group_name_H-M_alt              'P 63 m c'
_space_group_IT_number                 186

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

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
   Si1        1.0     0.000000     0.000000     0.000000    Uiso  0.005000 Si
   Si2        1.0     0.333333     0.666667     0.166667    Uiso  0.005000 Si
   Si3        1.0     0.666667     0.333333     0.332900    Uiso  0.005000 Si
   C1         1.0     0.333333     0.666667     0.041200    Uiso  0.005000 C
   C2         1.0     0.666667     0.333333     0.208000    Uiso  0.005000 C
   C3         1.0     0.000000     0.000000     0.374600    Uiso  0.005000 C
