data_ loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_Length_a 6.2774 _cell_Length_b 6.4284 _cell_Length_c 20.9277 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O0001 O 0.000000000 0.000000000 0.000000000 O0002 O 0.500000000 0.000000000 0.000000000 O0003 O 0.000877329 0.500000000 0.151505598 O0004 O 0.499154108 0.500000000 0.151515333 O0005 O 0.994634355 0.000000000 0.305833721 O0006 O 0.505472519 0.000000000 0.305853317 O0007 O 0.000000000 0.000000000 0.119295189 O0008 O 0.500000000 0.000000000 0.119295189 O0009 O 0.996190716 0.500000000 0.269935442 O0010 O 0.503958394 0.500000000 0.270153977 O0011 O 0.002101711 0.000000000 0.421273785 O0012 O 0.498025416 0.000000000 0.420905622 O0013 O 0.064313275 0.500000000 0.460613506 O0014 O 0.249646395 0.500000000 0.550933078 O0015 O 0.434943042 0.500000000 0.461646250 O0016 O 0.250000000 0.694184000 0.059647595 O0017 O 0.750000000 0.694184000 0.059647595 O0018 O 0.250047043 0.193069461 0.212450709 O0019 O 0.749994252 0.193776661 0.211447749 O0020 O 0.250096958 0.696351096 0.360192626 O0021 O 0.750077575 0.686928041 0.368602261 O0022 O 0.250000000 0.305816000 0.059647595 O0023 O 0.750000000 0.305816000 0.059647595 O0024 O 0.250047043 0.806930539 0.212450709 O0025 O 0.749994252 0.806223339 0.211447749 O0026 O 0.250096958 0.303648904 0.360192626 O0027 O 0.750077575 0.313071959 0.368602261 Ru0001 Ru 0.000000000 0.500000000 0.059647595 Ru0002 Ru 0.500000000 0.500000000 0.059647595 Ru0003 Ru 0.999281657 0.000000000 0.213074136 Ru0004 Ru 0.500749197 0.000000000 0.213103513 Ru0005 Ru 0.003769452 0.500000000 0.362386573 Ru0006 Ru 0.496243579 0.500000000 0.362734531 Ru0007 Ru 0.250000000 0.000000000 0.059647595 Ru0008 Ru 0.750000000 0.000000000 0.059647595 Ru0009 Ru 0.250052388 0.500000000 0.210601427 Ru0010 Ru 0.749999974 0.500000000 0.210036508 Ru0011 Ru 0.249913585 0.000000000 0.366895178 Ru0012 Ru 0.750255840 0.000000000 0.370651641 C0001 C 0.249935643 0.500000000 0.486589911 H0001 H 0.099912954 0.500000000 0.564115373