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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                BaRu2O6
_cell_length_a                       5.241988(11)
_cell_length_b                       5.241988(11)
_cell_length_c                       11.20129(4)
_cell_angle_alpha                    90.0000
_cell_angle_beta                     90.0000
_cell_angle_gamma                    120.000
_cell_volume                         266.5574(12)
_symmetry_cell_setting                Hexagonal
_symmetry_space_group_name_H-M       'P 63/m c m'
_symmetry_space_group_name_Hall      '-P 6c 2'
 
loop_
_symmetry_equiv_pos_as_xyz
   'x,y,z'
   'x-y,x,z+1/2'
   '-y,x-y,z'
   '-x,-y,z+1/2'
   '-x+y,-x,z'
   'y,-x+y,z+1/2'
   '-y,-x,z+1/2'
   '-x,-x+y,z'
   '-x+y,y,z+1/2'
   'y,x,z'
   'x,x-y,z+1/2'
   'x-y,-y,z'
   '-x,-y,-z'
   '-x+y,-x,-z+1/2'
   'y,-x+y,-z'
   'x,y,-z+1/2'
   'x-y,x,-z'
   '-y,x-y,-z+1/2'
   'y,x,-z+1/2'
   'x,x-y,-z'
   'x-y,-y,-z+1/2'
   '-y,-x,-z'
   '-x,-x+y,-z+1/2'
   '-x+y,y,-z'
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type
    _atom_site_type_symbol
 Ba1  0.00000  0.00000  0.25000  1.211(12)  1.000(2) Uiso Ba    
 Ru1  0.33333  0.66667  0.00000  0.022(6)  1.000(2) Uiso Ru    
 O1  0.3851(4)  0.3851(4)  0.5936(2)  1.22(7)  0.823(3) Uiso O     
 O2  0.3748(18)  0.3748(18)  0.0891(11)  1.22(7)  0.177(3) Uiso O     
 

