# generated using pymatgen data_Ca3Nd8(RuO6)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.44994856 _cell_length_b 11.44994856 _cell_length_c 11.44994856 _cell_angle_alpha 120.21335649 _cell_angle_beta 120.21335649 _cell_angle_gamma 89.63085126 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Nd8(RuO6)4 _chemical_formula_sum 'Ca6 Nd16 Ru8 O48' _cell_volume 1057.99357149 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.71737100 0.71737100 0.00000000 1.0 Ca Ca1 1 0.46737100 0.96737100 0.50000000 1.0 Ca Ca2 1 0.00112800 0.00112800 0.00000000 1.0 Ca Ca3 1 0.75112800 0.25112800 0.50000000 1.0 Ca Ca4 1 0.21095400 0.21095400 0.00000000 1.0 Ca Ca5 1 0.96095400 0.46095400 0.50000000 1.0 Nd Nd6 1 0.14756300 0.41360500 0.31126400 1.0 Nd Nd7 1 0.10234200 0.83629900 0.68873600 1.0 Nd Nd8 1 0.16360500 0.35234200 0.76604200 1.0 Nd Nd9 1 0.58629900 0.39756300 0.23395800 1.0 Nd Nd10 1 0.49949300 0.42993000 0.53009600 1.0 Nd Nd11 1 0.89983400 0.96939700 0.46990400 1.0 Nd Nd12 1 0.17993000 0.14983400 0.43043700 1.0 Nd Nd13 1 0.71939700 0.74949300 0.56956300 1.0 Nd Nd14 1 0.56895300 0.33585400 0.81109400 1.0 Nd Nd15 1 0.52476000 0.75785900 0.18890600 1.0 Nd Nd16 1 0.08585400 0.77476000 0.26690100 1.0 Nd Nd17 1 0.50785900 0.81895300 0.73309900 1.0 Nd Nd18 1 0.94735600 0.41843700 0.92969700 1.0 Nd Nd19 1 0.48874000 0.01765900 0.07030300 1.0 Nd Nd20 1 0.16843700 0.73874000 0.97108100 1.0 Nd Nd21 1 0.76765900 0.19735600 0.02891900 1.0 Ru Ru22 1 0.33847400 0.08639500 0.25538100 1.0 Ru Ru23 1 0.83101400 0.08309300 0.74461900 1.0 Ru Ru24 1 0.83639500 0.08101400 0.24792100 1.0 Ru Ru25 1 0.83309300 0.58847400 0.75207900 1.0 Ru Ru26 1 0.33392300 0.58523000 0.24950900 1.0 Ru Ru27 1 0.33572100 0.08441300 0.75049100 1.0 Ru Ru28 1 0.33523000 0.58572100 0.75130700 1.0 Ru Ru29 1 0.83441300 0.58392300 0.24869300 1.0 O O30 1 0.17162900 0.66484200 0.72484900 1.0 O O31 1 0.93999300 0.44678000 0.27515100 1.0 O O32 1 0.41484200 0.18999300 0.99321300 1.0 O O33 1 0.19678000 0.42162900 0.00678700 1.0 O O34 1 0.73927200 0.22693600 0.81169900 1.0 O O35 1 0.41523700 0.92757300 0.18830100 1.0 O O36 1 0.97693600 0.66523700 0.98766400 1.0 O O37 1 0.67757300 0.98927200 0.01233600 1.0 O O38 1 0.46968100 0.74818100 0.48993500 1.0 O O39 1 0.25824600 0.97974600 0.51006500 1.0 O O40 1 0.49818100 0.50824600 0.77850000 1.0 O O41 1 0.72974600 0.71968100 0.22150000 1.0 O O42 1 0.48898600 0.77211100 0.93571200 1.0 O O43 1 0.83639800 0.55327400 0.06428800 1.0 O O44 1 0.52211100 0.08639800 0.78312400 1.0 O O45 1 0.30327400 0.73898600 0.21687600 1.0 O O46 1 0.72642000 0.42002900 0.71382700 1.0 O O47 1 0.70620200 0.01259200 0.28617300 1.0 O O48 1 0.17002900 0.95620200 0.19360900 1.0 O O49 1 0.76259200 0.97642000 0.80639100 1.0 O O50 1 0.43476100 0.17641500 0.50291200 1.0 O O51 1 0.67350400 0.93185000 0.49708800 1.0 O O52 1 0.92641500 0.92350400 0.24165400 1.0 O O53 1 0.68185000 0.68476100 0.75834600 1.0 O O54 1 0.97268300 0.47459600 0.72559600 1.0 O O55 1 0.74900000 0.24708800 0.27440400 1.0 O O56 1 0.22459600 0.99900000 0.00191300 1.0 O O57 1 0.99708800 0.22268300 0.99808700 1.0 O O58 1 0.31997800 0.58421400 0.92005600 1.0 O O59 1 0.66415800 0.39992200 0.07994400 1.0 O O60 1 0.33421400 0.91415800 0.76423600 1.0 O O61 1 0.14992200 0.56997800 0.23576400 1.0 O O62 1 0.50383800 0.21403900 0.31143100 1.0 O O63 1 0.90260800 0.19240700 0.68856900 1.0 O O64 1 0.96403900 0.15260800 0.21020100 1.0 O O65 1 0.94240700 0.75383800 0.78979900 1.0 O O66 1 0.24823100 0.23693700 0.30522500 1.0 O O67 1 0.93171200 0.94300600 0.69477500 1.0 O O68 1 0.98693700 0.18171200 0.48870600 1.0 O O69 1 0.69300600 0.49823100 0.51129400 1.0 O O70 1 0.36334500 0.43160700 0.28336600 1.0 O O71 1 0.14824000 0.07997900 0.71663400 1.0 O O72 1 0.18160700 0.39824000 0.56826100 1.0 O O73 1 0.82997900 0.61334500 0.43173900 1.0 O O74 1 0.51538700 0.59715400 0.25919700 1.0 O O75 1 0.33795600 0.25619000 0.74080300 1.0 O O76 1 0.34715400 0.58795600 0.58176600 1.0 O O77 1 0.00619000 0.76538700 0.41823400 1.0