# generated using pymatgen data_Mn3Ni8N9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86774213 _cell_length_b 9.63436200 _cell_length_c 14.76126786 _cell_angle_alpha 90.00000000 _cell_angle_beta 96.43804457 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3Ni8N9 _chemical_formula_sum 'Mn12 Ni32 N36' _cell_volume 829.22076757 _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 Mn Mn0 1 0.48310600 0.05703700 0.75994800 1.0 Mn Mn1 1 0.51689400 0.55703700 0.74005200 1.0 Mn Mn2 1 0.51689400 0.94296300 0.24005200 1.0 Mn Mn3 1 0.48310600 0.44296300 0.25994800 1.0 Mn Mn4 1 0.76393800 0.83184000 0.55343500 1.0 Mn Mn5 1 0.23606200 0.33184000 0.94656500 1.0 Mn Mn6 1 0.23606200 0.16816000 0.44656500 1.0 Mn Mn7 1 0.76393800 0.66816000 0.05343500 1.0 Mn Mn8 1 0.76955000 0.36935500 0.59100100 1.0 Mn Mn9 1 0.23045000 0.86935500 0.90899900 1.0 Mn Mn10 1 0.23045000 0.63064500 0.40899900 1.0 Mn Mn11 1 0.76955000 0.13064500 0.09100100 1.0 Ni Ni12 1 0.54858200 0.87898600 0.08353100 1.0 Ni Ni13 1 0.45141800 0.37898600 0.41646900 1.0 Ni Ni14 1 0.45141800 0.12101400 0.91646900 1.0 Ni Ni15 1 0.54858200 0.62101400 0.58353100 1.0 Ni Ni16 1 0.57865000 0.06712800 0.58241800 1.0 Ni Ni17 1 0.42135000 0.56712800 0.91758200 1.0 Ni Ni18 1 0.42135000 0.93287200 0.41758200 1.0 Ni Ni19 1 0.57865000 0.43287200 0.08241800 1.0 Ni Ni20 1 0.80804300 0.84241100 0.74454800 1.0 Ni Ni21 1 0.19195700 0.34241100 0.75545200 1.0 Ni Ni22 1 0.19195700 0.15758900 0.25545200 1.0 Ni Ni23 1 0.80804300 0.65758900 0.24454800 1.0 Ni Ni24 1 0.73876700 0.32024700 0.78883000 1.0 Ni Ni25 1 0.26123300 0.82024700 0.71117000 1.0 Ni Ni26 1 0.26123300 0.67975300 0.21117000 1.0 Ni Ni27 1 0.73876700 0.17975300 0.28883000 1.0 Ni Ni28 1 0.82883100 0.32806200 0.97448800 1.0 Ni Ni29 1 0.17116900 0.82806200 0.52551200 1.0 Ni Ni30 1 0.17116900 0.67193800 0.02551200 1.0 Ni Ni31 1 0.82883100 0.17193800 0.47448800 1.0 Ni Ni32 1 0.00443300 0.09573000 0.90062600 1.0 Ni Ni33 1 0.99556700 0.59573000 0.59937400 1.0 Ni Ni34 1 0.99556700 0.90427000 0.09937400 1.0 Ni Ni35 1 0.00443300 0.40427000 0.40062600 1.0 Ni Ni36 1 0.98055300 0.10515200 0.64625000 1.0 Ni Ni37 1 0.01944700 0.60515200 0.85375000 1.0 Ni Ni38 1 0.01944700 0.89484800 0.35375000 1.0 Ni Ni39 1 0.98055300 0.39484800 0.14625000 1.0 Ni Ni40 1 0.29581000 0.32448200 0.58583200 1.0 Ni Ni41 1 0.70419000 0.82448200 0.91416800 1.0 Ni Ni42 1 0.70419000 0.67551800 0.41416800 1.0 Ni Ni43 1 0.29581000 0.17551800 0.08583200 1.0 N N44 1 0.52289100 0.44410500 0.63509300 1.0 N N45 1 0.47710900 0.94410500 0.86490700 1.0 N N46 1 0.47710900 0.55589500 0.36490700 1.0 N N47 1 0.52289100 0.05589500 0.13509300 1.0 N N48 1 0.45385500 0.22891600 0.79915200 1.0 N N49 1 0.54614500 0.72891600 0.70084800 1.0 N N50 1 0.54614500 0.77108400 0.20084800 1.0 N N51 1 0.45385500 0.27108400 0.29915200 1.0 N N52 1 0.75687400 0.13207600 0.97333700 1.0 N N53 1 0.24312600 0.63207600 0.52666300 1.0 N N54 1 0.24312600 0.86792400 0.02666300 1.0 N N55 1 0.75687400 0.36792400 0.47333700 1.0 N N56 1 0.47400300 0.88563400 0.54179600 1.0 N N57 1 0.52599700 0.38563400 0.95820400 1.0 N N58 1 0.52599700 0.11436600 0.45820400 1.0 N N59 1 0.47400300 0.61436600 0.04179600 1.0 N N60 1 0.72894600 0.03159400 0.69709300 1.0 N N61 1 0.27105400 0.53159400 0.80290700 1.0 N N62 1 0.27105400 0.96840600 0.30290700 1.0 N N63 1 0.72894600 0.46840600 0.19709300 1.0 N N64 1 0.04962900 0.41536900 0.64031900 1.0 N N65 1 0.95037100 0.91536900 0.85968100 1.0 N N66 1 0.95037100 0.58463100 0.35968100 1.0 N N67 1 0.04962900 0.08463100 0.14031900 1.0 N N68 1 0.01526800 0.27979600 0.85747800 1.0 N N69 1 0.98473200 0.77979600 0.64252200 1.0 N N70 1 0.98473200 0.72020400 0.14252200 1.0 N N71 1 0.01526800 0.22020400 0.35747800 1.0 N N72 1 0.11287300 0.17264700 0.54808500 1.0 N N73 1 0.88712700 0.67264700 0.95191500 1.0 N N74 1 0.88712700 0.82735300 0.45191500 1.0 N N75 1 0.11287300 0.32735300 0.04808500 1.0 N N76 1 0.23496500 0.01136400 0.69744900 1.0 N N77 1 0.76503500 0.51136400 0.80255100 1.0 N N78 1 0.76503500 0.98863600 0.30255100 1.0 N N79 1 0.23496500 0.48863600 0.19744900 1.0