# generated using pymatgen data_Ca9LaTi9MnO30 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43489477 _cell_length_b 5.51743280 _cell_length_c 38.54213400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 89.93866871 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca9LaTi9MnO30 _chemical_formula_sum 'Ca18 La2 Ti18 Mn2 O60' _cell_volume 1155.74946256 _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 0.01107600 0.95989700 0.15005200 1.0 Ca Ca1 1 0.01160100 0.95929900 0.35000000 1.0 Ca Ca2 1 0.01107600 0.95989700 0.54994800 1.0 Ca Ca3 1 0.01212700 0.96143300 0.74875000 1.0 Ca Ca4 1 0.01212700 0.96143300 0.95125000 1.0 Ca Ca5 1 0.48813400 0.45888900 0.35000000 1.0 Ca Ca6 1 0.48762700 0.45897000 0.14999700 1.0 Ca Ca7 1 0.48762700 0.45897000 0.55000300 1.0 Ca Ca8 1 0.48896500 0.45813200 0.74897600 1.0 Ca Ca9 1 0.48896500 0.45813200 0.95102400 1.0 Ca Ca10 1 0.51313800 0.54102500 0.05020000 1.0 Ca Ca11 1 0.51171500 0.54089300 0.25001700 1.0 Ca Ca12 1 0.51313800 0.54102500 0.64980000 1.0 Ca Ca13 1 0.51171500 0.54089300 0.44998300 1.0 Ca Ca14 1 0.98830800 0.04043200 0.25003400 1.0 Ca Ca15 1 0.98923200 0.03985700 0.05032700 1.0 Ca Ca16 1 0.98830800 0.04043200 0.44996600 1.0 Ca Ca17 1 0.98923200 0.03985700 0.64967300 1.0 La La18 1 0.50663300 0.53033900 0.85000000 1.0 La La19 1 0.99139600 0.02853000 0.85000000 1.0 Ti Ti20 1 0.00616900 0.49734900 0.00137300 1.0 Ti Ti21 1 0.99774100 0.50053700 0.10069000 1.0 Ti Ti22 1 0.99985100 0.49968200 0.20037500 1.0 Ti Ti23 1 0.99977400 0.49994600 0.30011100 1.0 Ti Ti24 1 0.99977400 0.49994600 0.39988900 1.0 Ti Ti25 1 0.99985100 0.49968200 0.49962500 1.0 Ti Ti26 1 0.00019300 0.49966400 0.79689000 1.0 Ti Ti27 1 0.00019300 0.49966400 0.90311000 1.0 Ti Ti28 1 0.49750400 0.00000900 0.09949000 1.0 Ti Ti29 1 0.49980700 0.99993800 0.29991400 1.0 Ti Ti30 1 0.49993100 0.99947600 0.50032500 1.0 Ti Ti31 1 0.50766800 0.99856400 0.99967600 1.0 Ti Ti32 1 0.49993100 0.99947600 0.19967500 1.0 Ti Ti33 1 0.49980700 0.99993800 0.40008600 1.0 Ti Ti34 1 0.49750400 0.00000900 0.60051000 1.0 Ti Ti35 1 0.50766800 0.99856400 0.70032400 1.0 Ti Ti36 1 0.00616900 0.49734900 0.69862700 1.0 Ti Ti37 1 0.99774100 0.50053700 0.59931000 1.0 Mn Mn38 1 0.49852800 0.00012100 0.90163500 1.0 Mn Mn39 1 0.49852800 0.00012100 0.79836500 1.0 O O40 1 0.08309600 0.48068500 0.05004300 1.0 O O41 1 0.08195800 0.48057300 0.24996800 1.0 O O42 1 0.08195800 0.48057300 0.45003200 1.0 O O43 1 0.08309600 0.48068500 0.64995700 1.0 O O44 1 0.06973800 0.48940400 0.85000000 1.0 O O45 1 0.21574300 0.21665100 0.19125000 1.0 O O46 1 0.21548200 0.21621500 0.10875300 1.0 O O47 1 0.21549100 0.21635600 0.30873100 1.0 O O48 1 0.21549100 0.21635600 0.39126900 1.0 O O49 1 0.21548200 0.21621500 0.59124700 1.0 O O50 1 0.21574300 0.21665100 0.50875000 1.0 O O51 1 0.21263800 0.21827700 0.70859700 1.0 O O52 1 0.21154800 0.21997900 0.79124900 1.0 O O53 1 0.21263800 0.21827700 0.99140300 1.0 O O54 1 0.21154800 0.21997900 0.90875100 1.0 O O55 1 0.28383700 0.71571400 0.10880500 1.0 O O56 1 0.28404500 0.71628500 0.19126700 1.0 O O57 1 0.28402400 0.71600900 0.30872400 1.0 O O58 1 0.28402400 0.71600900 0.39127600 1.0 O O59 1 0.28383700 0.71571400 0.59119500 1.0 O O60 1 0.27701800 0.71279500 0.90831100 1.0 O O61 1 0.28304300 0.71635500 0.70859700 1.0 O O62 1 0.27701800 0.71279500 0.79168900 1.0 O O63 1 0.28404500 0.71628500 0.50873300 1.0 O O64 1 0.28304300 0.71635500 0.99140300 1.0 O O65 1 0.41721100 0.98050500 0.05058700 1.0 O O66 1 0.41721100 0.98050500 0.64941300 1.0 O O67 1 0.41839500 0.98065700 0.25008300 1.0 O O68 1 0.41839500 0.98065700 0.44991700 1.0 O O69 1 0.43317900 0.99356300 0.85000000 1.0 O O70 1 0.58162700 0.01957700 0.35000000 1.0 O O71 1 0.58160500 0.01941100 0.15021000 1.0 O O72 1 0.58160500 0.01941100 0.54979000 1.0 O O73 1 0.58653400 0.02229600 0.74788200 1.0 O O74 1 0.58653400 0.02229600 0.95211800 1.0 O O75 1 0.71459400 0.28690300 0.00916200 1.0 O O76 1 0.71652900 0.28372200 0.09129000 1.0 O O77 1 0.71592300 0.28412200 0.29127900 1.0 O O78 1 0.71638000 0.28414800 0.20873100 1.0 O O79 1 0.71652900 0.28372200 0.60871000 1.0 O O80 1 0.71592300 0.28412200 0.40872100 1.0 O O81 1 0.71638000 0.28414800 0.49126900 1.0 O O82 1 0.71459400 0.28690300 0.69083800 1.0 O O83 1 0.72468700 0.28354800 0.80814900 1.0 O O84 1 0.72468700 0.28354800 0.89185100 1.0 O O85 1 0.78419200 0.78528200 0.00926100 1.0 O O86 1 0.78460000 0.78294700 0.09125900 1.0 O O87 1 0.78452900 0.78359100 0.20872600 1.0 O O88 1 0.78439000 0.78374200 0.29126900 1.0 O O89 1 0.78439000 0.78374200 0.40873100 1.0 O O90 1 0.78452900 0.78359100 0.49127400 1.0 O O91 1 0.78460000 0.78294700 0.60874100 1.0 O O92 1 0.78419200 0.78528200 0.69073900 1.0 O O93 1 0.78011500 0.77556500 0.89158600 1.0 O O94 1 0.78011500 0.77556500 0.80841400 1.0 O O95 1 0.91784800 0.51934400 0.14993000 1.0 O O96 1 0.91803900 0.51963500 0.35000000 1.0 O O97 1 0.91784800 0.51934400 0.55007000 1.0 O O98 1 0.91501800 0.52278000 0.74935100 1.0 O O99 1 0.91501800 0.52278000 0.95064900 1.0