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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  'fe0.974 o'
_cell_length_a                         3.05500
_cell_length_b                         3.05500
_cell_length_c                         3.05500
_cell_angle_alpha                      59.38300
_cell_angle_beta                       59.38300
_cell_angle_gamma                      59.38300
_space_group_name_H-M_alt              'R -3 m'
_space_group_IT_number                 166

loop_
_space_group_symop_operation_xyz
   'x, y, z'
   '-x, -y, -z'
   'z, x, y'
   '-z, -x, -y'
   'y, z, x'
   '-y, -z, -x'
   '-y, -x, -z'
   'y, x, z'
   '-x, -z, -y'
   'x, z, y'
   '-z, -y, -x'
   'z, y, x'

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
   O1         1.0     0.500000      0.500000      0.500000     Uiso  1.000000 O
   Fe1        0.9740  0.000000      0.000000      0.000000     Uiso  1.000000 Fe
