# generated using pymatgen data_Li3Ni7O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97577100 _cell_length_b 4.98018003 _cell_length_c 28.64871193 _cell_angle_alpha 90.16986170 _cell_angle_beta 90.06156624 _cell_angle_gamma 119.73201270 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Ni7O12 _chemical_formula_sum 'Li9 Ni21 O36' _cell_volume 616.45849165 _cell_formula_units_Z 3 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 Li Li0 1 0.83341700 0.66801400 0.00151800 1.0 Li Li1 1 0.84029500 0.66023200 0.49892100 1.0 Li Li2 1 0.83298600 0.33491300 0.33453300 1.0 Li Li3 1 0.83318900 0.32639100 0.83221600 1.0 Li Li4 1 0.82914800 0.99495100 0.16583400 1.0 Li Li5 1 0.16600000 0.99741100 0.08362900 1.0 Li Li6 1 0.16299000 0.66685700 0.66790200 1.0 Li Li7 1 0.16688700 0.66668700 0.41666900 1.0 Li Li8 1 0.16182400 0.32283800 0.74997500 1.0 Ni Ni9 1 0.84133300 0.67492000 0.75029900 1.0 Ni Ni10 1 0.83303400 0.66868400 0.24988000 1.0 Ni Ni11 1 0.84227300 0.33692800 0.08306800 1.0 Ni Ni12 1 0.82929400 0.32711700 0.58349200 1.0 Ni Ni13 1 0.84369400 0.00471000 0.41666200 1.0 Ni Ni14 1 0.83310900 0.00042300 0.91662800 1.0 Ni Ni15 1 0.49053400 0.32812100 0.91669100 1.0 Ni Ni16 1 0.49278900 0.32991300 0.41668900 1.0 Ni Ni17 1 0.48751800 0.33130800 0.66867700 1.0 Ni Ni18 1 0.49352400 0.32385000 0.16485300 1.0 Ni Ni19 1 0.49059400 0.99549400 0.25002700 1.0 Ni Ni20 1 0.50105200 0.99886600 0.75025200 1.0 Ni Ni21 1 0.49169100 0.00296200 0.00162000 1.0 Ni Ni22 1 0.49187000 0.99322700 0.49800900 1.0 Ni Ni23 1 0.49696500 0.66571200 0.58317600 1.0 Ni Ni24 1 0.49033600 0.66127100 0.08300500 1.0 Ni Ni25 1 0.49285700 0.67171100 0.33510400 1.0 Ni Ni26 1 0.16251200 0.00389400 0.58325900 1.0 Ni Ni27 1 0.49534200 0.65697000 0.83177500 1.0 Ni Ni28 1 0.16226900 0.66453800 0.91653300 1.0 Ni Ni29 1 0.16237900 0.33240700 0.24997300 1.0 O O30 1 0.80367700 0.63155200 0.62014600 1.0 O O31 1 0.79710300 0.63470700 0.11944200 1.0 O O32 1 0.80485900 0.63200000 0.87954900 1.0 O O33 1 0.79739200 0.66069200 0.38023000 1.0 O O34 1 0.79535200 0.33086600 0.95490300 1.0 O O35 1 0.79777800 0.30093000 0.45322100 1.0 O O36 1 0.80011700 0.29858600 0.21252000 1.0 O O37 1 0.80747800 0.34490900 0.71362200 1.0 O O38 1 0.53813600 0.34291900 0.04539400 1.0 O O39 1 0.54124900 0.36177600 0.78761600 1.0 O O40 1 0.53008300 0.32818200 0.54361400 1.0 O O41 1 0.51510700 0.37084800 0.28858600 1.0 O O42 1 0.79853600 0.00107700 0.28808700 1.0 O O43 1 0.80298200 0.97369400 0.78719900 1.0 O O44 1 0.81796800 0.98776300 0.54852200 1.0 O O45 1 0.79590800 0.99240100 0.04668100 1.0 O O46 1 0.53897700 0.01391400 0.37922900 1.0 O O47 1 0.54116800 0.02903600 0.12102500 1.0 O O48 1 0.52064800 0.98335500 0.87713800 1.0 O O49 1 0.46086300 0.00246800 0.62276600 1.0 O O50 1 0.16830100 0.99116600 0.95210000 1.0 O O51 1 0.17626600 0.01481100 0.45265800 1.0 O O52 1 0.52780500 0.67530900 0.71285900 1.0 O O53 1 0.16912000 0.01274600 0.21437700 1.0 O O54 1 0.54309400 0.69384800 0.45465100 1.0 O O55 1 0.51460600 0.64778700 0.21032300 1.0 O O56 1 0.18364800 0.98485400 0.71354600 1.0 O O57 1 0.50631400 0.69895800 0.95532600 1.0 O O58 1 0.17165300 0.65950000 0.28560500 1.0 O O59 1 0.17966500 0.68559500 0.78597400 1.0 O O60 1 0.18847500 0.69749600 0.54576900 1.0 O O61 1 0.17307600 0.66083200 0.04704700 1.0 O O62 1 0.17768500 0.34665700 0.61883900 1.0 O O63 1 0.17544500 0.34653100 0.11903200 1.0 O O64 1 0.17374400 0.34812500 0.88070500 1.0 O O65 1 0.17582300 0.32947500 0.38053100 1.0