# generated using pymatgen data_Nd4Ni3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44562185 _cell_length_b 5.52671900 _cell_length_c 27.69733910 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.63963337 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd4Ni3O10 _chemical_formula_sum 'Nd16 Ni12 O40' _cell_volume 833.53885414 _cell_formula_units_Z 4 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 Nd Nd0 1 0.45824400 0.49275400 0.56851700 1.0 Nd Nd1 1 0.54175600 0.50724600 0.43148300 1.0 Nd Nd2 1 0.01151900 0.01583000 0.69995900 1.0 Nd Nd3 1 0.95824400 0.00724600 0.56851700 1.0 Nd Nd4 1 0.04429500 0.50711900 0.93157100 1.0 Nd Nd5 1 0.50149400 0.01610800 0.19975400 1.0 Nd Nd6 1 0.51151900 0.48417000 0.69995900 1.0 Nd Nd7 1 0.49850500 0.98389200 0.80024600 1.0 Nd Nd8 1 0.45570500 0.00711900 0.06842900 1.0 Nd Nd9 1 0.00149400 0.48389200 0.19975400 1.0 Nd Nd10 1 0.99850600 0.51610800 0.80024600 1.0 Nd Nd11 1 0.98848100 0.98417000 0.30004100 1.0 Nd Nd12 1 0.04175600 0.99275400 0.43148300 1.0 Nd Nd13 1 0.95570500 0.49288100 0.06842900 1.0 Nd Nd14 1 0.54429500 0.99288100 0.93157100 1.0 Nd Nd15 1 0.48848100 0.51583000 0.30004100 1.0 Ni Ni16 1 0.49481400 0.99573900 0.64008000 1.0 Ni Ni17 1 0.98861200 0.99565800 0.13996500 1.0 Ni Ni18 1 0.01138800 0.00434200 0.86003500 1.0 Ni Ni19 1 0.00518600 0.49573900 0.35992000 1.0 Ni Ni20 1 0.50000000 0.50000000 0.00000000 1.0 Ni Ni21 1 0.48861200 0.50434200 0.13996500 1.0 Ni Ni22 1 0.51138800 0.49565800 0.86003500 1.0 Ni Ni23 1 0.99481400 0.50426100 0.64008000 1.0 Ni Ni24 1 0.50000000 0.00000000 0.50000000 1.0 Ni Ni25 1 0.50518600 0.00426100 0.35992000 1.0 Ni Ni26 1 0.00000000 0.00000000 0.00000000 1.0 Ni Ni27 1 0.00000000 0.50000000 0.50000000 1.0 O O28 1 0.01125000 0.91727000 0.06834800 1.0 O O29 1 0.01492100 0.93854000 0.78236400 1.0 O O30 1 0.51492100 0.56146000 0.78236400 1.0 O O31 1 0.48507900 0.43854000 0.21763600 1.0 O O32 1 0.50952400 0.93845000 0.28222800 1.0 O O33 1 0.48875000 0.41727000 0.93165200 1.0 O O34 1 0.51125000 0.58273000 0.06834800 1.0 O O35 1 0.26965900 0.73649100 0.36883100 1.0 O O36 1 0.70387700 0.21343100 0.01274500 1.0 O O37 1 0.20387700 0.28656900 0.01274500 1.0 O O38 1 0.75124900 0.24115900 0.84816600 1.0 O O39 1 0.72716200 0.23947000 0.13129600 1.0 O O40 1 0.76965900 0.76350900 0.36883100 1.0 O O41 1 0.98507900 0.06146000 0.21763600 1.0 O O42 1 0.98875000 0.08273000 0.93165200 1.0 O O43 1 0.77283800 0.73947000 0.86870400 1.0 O O44 1 0.00952400 0.56155000 0.28222800 1.0 O O45 1 0.75835300 0.76236100 0.65190100 1.0 O O46 1 0.79271100 0.78785800 0.48732100 1.0 O O47 1 0.23034100 0.23649100 0.63116900 1.0 O O48 1 0.29271100 0.71214200 0.48732100 1.0 O O49 1 0.98504300 0.41740600 0.43155300 1.0 O O50 1 0.25835300 0.73763900 0.65190100 1.0 O O51 1 0.25124900 0.25884100 0.84816600 1.0 O O52 1 0.20728900 0.21214200 0.51267900 1.0 O O53 1 0.70728900 0.28785800 0.51267900 1.0 O O54 1 0.24875100 0.75884100 0.15183400 1.0 O O55 1 0.49047600 0.06155000 0.71777200 1.0 O O56 1 0.27283800 0.76053000 0.86870400 1.0 O O57 1 0.74164700 0.26236100 0.34809900 1.0 O O58 1 0.22716200 0.26053000 0.13129600 1.0 O O59 1 0.24164700 0.23763900 0.34809900 1.0 O O60 1 0.01495700 0.58259400 0.56844700 1.0 O O61 1 0.29612300 0.78656900 0.98725500 1.0 O O62 1 0.99047600 0.43845000 0.71777200 1.0 O O63 1 0.73034100 0.26350900 0.63116900 1.0 O O64 1 0.48504300 0.08259400 0.43155300 1.0 O O65 1 0.51495700 0.91740600 0.56844700 1.0 O O66 1 0.74875100 0.74115900 0.15183400 1.0 O O67 1 0.79612300 0.71343100 0.98725500 1.0