# generated using pymatgen data_La9Ni5S21 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.77082575 _cell_length_b 11.77082575 _cell_length_c 11.77082594 _cell_angle_alpha 100.40601208 _cell_angle_beta 100.40601208 _cell_angle_gamma 100.40601543 _symmetry_Int_Tables_number 1 _chemical_formula_structural La9Ni5S21 _chemical_formula_sum 'La18 Ni10 S42' _cell_volume 1538.85978986 _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 La La0 1 0.87613200 0.23550400 0.10347800 1.0 La La1 1 0.54039200 0.91016000 0.77253800 1.0 La La2 1 0.21408300 0.57291800 0.43786800 1.0 La La3 1 0.57291800 0.43786800 0.21408300 1.0 La La4 1 0.23550400 0.10347800 0.87613200 1.0 La La5 1 0.91016000 0.77253800 0.54039200 1.0 La La6 1 0.77253800 0.54039200 0.91016000 1.0 La La7 1 0.43786800 0.21408300 0.57291800 1.0 La La8 1 0.10347800 0.87613200 0.23550400 1.0 La La9 1 0.76584900 0.40992800 0.54100300 1.0 La La10 1 0.44027100 0.07195100 0.20931800 1.0 La La11 1 0.10176900 0.74511100 0.87741400 1.0 La La12 1 0.07195100 0.20931800 0.44027100 1.0 La La13 1 0.74511100 0.87741400 0.10176900 1.0 La La14 1 0.40992800 0.54100300 0.76584900 1.0 La La15 1 0.87741400 0.10176900 0.74511100 1.0 La La16 1 0.54100300 0.76584900 0.40992800 1.0 La La17 1 0.20931800 0.44027100 0.07195100 1.0 Ni Ni18 1 0.31392300 0.98412300 0.64798200 1.0 Ni Ni19 1 0.98412300 0.64798200 0.31392300 1.0 Ni Ni20 1 0.64798200 0.31392300 0.98412300 1.0 Ni Ni21 1 0.14819500 0.48252500 0.81222400 1.0 Ni Ni22 1 0.81222400 0.14819500 0.48252500 1.0 Ni Ni23 1 0.48252500 0.81222400 0.14819500 1.0 Ni Ni24 1 0.15389600 0.15389600 0.15389600 1.0 Ni Ni25 1 0.82983900 0.82983900 0.82983900 1.0 Ni Ni26 1 0.32971900 0.32971900 0.32971900 1.0 Ni Ni27 1 0.65403100 0.65403100 0.65403100 1.0 S S28 1 0.12753800 0.79168700 0.45464500 1.0 S S29 1 0.79168700 0.45464500 0.12753800 1.0 S S30 1 0.45464500 0.12753800 0.79168700 1.0 S S31 1 0.29226200 0.62721300 0.95376400 1.0 S S32 1 0.95376400 0.29226200 0.62721300 1.0 S S33 1 0.62721300 0.95376400 0.29226200 1.0 S S34 1 0.45223500 0.68385600 0.60092500 1.0 S S35 1 0.11888700 0.34077600 0.25950800 1.0 S S36 1 0.77700200 0.00771000 0.92255300 1.0 S S37 1 0.00771000 0.92255300 0.77700200 1.0 S S38 1 0.68385600 0.60092500 0.45223500 1.0 S S39 1 0.34077600 0.25950800 0.11888700 1.0 S S40 1 0.25950800 0.11888700 0.34077600 1.0 S S41 1 0.92255300 0.77700200 0.00771000 1.0 S S42 1 0.60092500 0.45223500 0.68385600 1.0 S S43 1 0.85892400 0.63986100 0.71955200 1.0 S S44 1 0.52678900 0.29768900 0.38271900 1.0 S S45 1 0.20455600 0.97585200 0.05663100 1.0 S S46 1 0.29768900 0.38271900 0.52678900 1.0 S S47 1 0.97585200 0.05663100 0.20455600 1.0 S S48 1 0.63986100 0.71955200 0.85892400 1.0 S S49 1 0.05663100 0.20455600 0.97585200 1.0 S S50 1 0.71955200 0.85892400 0.63986100 1.0 S S51 1 0.38271900 0.52678900 0.29768900 1.0 S S52 1 0.43314700 0.95850400 0.53013500 1.0 S S53 1 0.10011400 0.62053100 0.19690600 1.0 S S54 1 0.76829900 0.28550600 0.86872700 1.0 S S55 1 0.28550600 0.86872700 0.76829900 1.0 S S56 1 0.95850400 0.53013500 0.43314700 1.0 S S57 1 0.62053100 0.19690500 0.10011400 1.0 S S58 1 0.19690600 0.10011400 0.62053100 1.0 S S59 1 0.86872700 0.76829900 0.28550600 1.0 S S60 1 0.53013500 0.43314700 0.95850400 1.0 S S61 1 0.01228100 0.49629700 0.91132800 1.0 S S62 1 0.67778000 0.15983800 0.58429300 1.0 S S63 1 0.34554500 0.82419300 0.24954900 1.0 S S64 1 0.15983800 0.58429300 0.67778000 1.0 S S65 1 0.82419300 0.24954900 0.34554500 1.0 S S66 1 0.49629700 0.91132800 0.01228100 1.0 S S67 1 0.24954900 0.34554500 0.82419300 1.0 S S68 1 0.91132800 0.01228100 0.49629700 1.0 S S69 1 0.58429300 0.67778000 0.15983800 1.0