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

# CRYSTAL DATA

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

data_VESTA_phase_1

 
_chemical_name_common                Li0.75SrRu2O6
_cell_length_a                       5.27238(14)
_cell_length_b                       8.9566(2)
_cell_length_c                       10.2869(3)
_cell_angle_alpha                    90.0000
_cell_angle_beta                     91.9231(15)
_cell_angle_gamma                    90.0000
_cell_volume                         486.74(7)
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 21/c'
_symmetry_space_group_name_Hall      '-P 2ybc'

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

 
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
 Sr1  0.761(2)  0.2911(4)  0.4978(13)  2.16(10)  1.00000 Uiso Sr    
 Ru1  0.7156(13)  0.5886(5)  0.7467(6) 0.039(15)  1.00000 Uiso Ru    
 Ru2  0.2213(13)  0.4216(6)  0.7529(6) 0.039(15)  1.00000 Uiso Ru    
 O1  0.617(3)  0.764(2)  0.6568(13)    0.47(9)  1.00000 Uiso O     
 O2  0.429(3)  0.568(2)  0.8598(14)    0.47(9)  1.00000 Uiso O     
 O3  0.881(3)  0.745(2)  0.8646(13)    0.47(9)  1.00000 Uiso O     
 O4  0.016(3)  0.5611(16)  0.6629(12)  0.47(9)  1.00000 Uiso O     
 O5  0.496(3)  0.4609(17)  0.6312(12)  0.47(9)  1.00000 Uiso O     
 O6  0.890(3)  0.425(3)  0.8662(15)    0.47(9)  1.00000 Uiso O     
 Li1  0.7178(13)  0.5776(6)  0.016(2)  1.19(9)  0.75000 Uiso Li    
 
