# generated using pymatgen data_Ca7La3Ti5Cr5O30 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47702325 _cell_length_b 5.52084328 _cell_length_c 38.45887600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 89.81378306 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca7La3Ti5Cr5O30 _chemical_formula_sum 'Ca14 La6 Ti10 Cr10 O60' _cell_volume 1162.90515710 _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 0.01370100 0.96758800 0.15000000 1.0 Ca Ca1 1 0.01226900 0.96786000 0.55043400 1.0 Ca Ca2 1 0.01226900 0.96786000 0.74956600 1.0 Ca Ca3 1 0.48888400 0.46249900 0.35122400 1.0 Ca Ca4 1 0.48795000 0.46011800 0.15000000 1.0 Ca Ca5 1 0.48888400 0.46249900 0.94877600 1.0 Ca Ca6 1 0.51047800 0.54001100 0.65000000 1.0 Ca Ca7 1 0.51113200 0.53771700 0.45039000 1.0 Ca Ca8 1 0.51113200 0.53771700 0.84961000 1.0 Ca Ca9 1 0.98907500 0.03252200 0.05145600 1.0 Ca Ca10 1 0.98907500 0.03252200 0.24854400 1.0 Ca Ca11 1 0.98682100 0.03276600 0.65000000 1.0 Ca Ca12 1 0.98688400 0.03378900 0.45238200 1.0 Ca Ca13 1 0.98688400 0.03378900 0.84761800 1.0 La La14 1 0.00763300 0.97445700 0.35040500 1.0 La La15 1 0.00763300 0.97445700 0.94959500 1.0 La La16 1 0.49103000 0.46848600 0.55012000 1.0 La La17 1 0.49103000 0.46848600 0.74988000 1.0 La La18 1 0.50721400 0.53023800 0.05029500 1.0 La La19 1 0.50721400 0.53023800 0.24970500 1.0 Ti Ti20 1 0.00027300 0.49899300 0.99961500 1.0 Ti Ti21 1 0.00165600 0.49972300 0.10141100 1.0 Ti Ti22 1 0.00165600 0.49972300 0.19858900 1.0 Ti Ti23 1 0.00027300 0.49899300 0.30038500 1.0 Ti Ti24 1 0.99856600 0.49935100 0.40217000 1.0 Ti Ti25 1 0.99682100 0.50128100 0.49983600 1.0 Ti Ti26 1 0.99739400 0.50083400 0.60135000 1.0 Ti Ti27 1 0.99739400 0.50083400 0.69865000 1.0 Ti Ti28 1 0.99856600 0.49935100 0.89783000 1.0 Ti Ti29 1 0.99682100 0.50128100 0.80016400 1.0 Cr Cr30 1 0.50112500 0.99960900 0.10119000 1.0 Cr Cr31 1 0.50072900 0.99977800 0.00015100 1.0 Cr Cr32 1 0.50072900 0.99977800 0.29984900 1.0 Cr Cr33 1 0.50112500 0.99960900 0.19881000 1.0 Cr Cr34 1 0.49868400 0.99953900 0.40168500 1.0 Cr Cr35 1 0.49937800 0.99994200 0.49971300 1.0 Cr Cr36 1 0.49874100 0.00013000 0.60103500 1.0 Cr Cr37 1 0.49874100 0.00013000 0.69896500 1.0 Cr Cr38 1 0.49868400 0.99953900 0.89831500 1.0 Cr Cr39 1 0.49937800 0.99994200 0.80028700 1.0 O O40 1 0.07092300 0.48348100 0.05021900 1.0 O O41 1 0.07092300 0.48348100 0.24978100 1.0 O O42 1 0.08520800 0.47844800 0.44961800 1.0 O O43 1 0.08520800 0.47529300 0.65000000 1.0 O O44 1 0.08520800 0.47844800 0.85038200 1.0 O O45 1 0.21827400 0.22418800 0.19103400 1.0 O O46 1 0.22534200 0.22313300 0.39166100 1.0 O O47 1 0.22062900 0.22271400 0.59096300 1.0 O O48 1 0.21827400 0.22418800 0.10896600 1.0 O O49 1 0.22410200 0.22787100 0.30823300 1.0 O O50 1 0.21653700 0.22293100 0.79107200 1.0 O O51 1 0.22410200 0.22787100 0.99176700 1.0 O O52 1 0.21653700 0.22293100 0.50892800 1.0 O O53 1 0.22062900 0.22271400 0.70903700 1.0 O O54 1 0.22534200 0.22313300 0.90833900 1.0 O O55 1 0.27901600 0.71650300 0.30846000 1.0 O O56 1 0.27983500 0.71496700 0.10851200 1.0 O O57 1 0.27983500 0.71496700 0.19148800 1.0 O O58 1 0.27840400 0.72129900 0.39136200 1.0 O O59 1 0.27478100 0.71944200 0.50770500 1.0 O O60 1 0.27660500 0.71953700 0.59225200 1.0 O O61 1 0.27660500 0.71953700 0.70774800 1.0 O O62 1 0.27840400 0.72129900 0.90863800 1.0 O O63 1 0.27901600 0.71650300 0.99154000 1.0 O O64 1 0.27478100 0.71944200 0.79229500 1.0 O O65 1 0.41506300 0.98578400 0.05099200 1.0 O O66 1 0.41506300 0.98578400 0.24900800 1.0 O O67 1 0.41582100 0.98259000 0.65000000 1.0 O O68 1 0.41497600 0.98227300 0.85139900 1.0 O O69 1 0.41497600 0.98227300 0.44860100 1.0 O O70 1 0.57498200 0.01743700 0.35170300 1.0 O O71 1 0.58463200 0.01259900 0.55066300 1.0 O O72 1 0.58555300 0.01676000 0.15000000 1.0 O O73 1 0.58463200 0.01259900 0.74933700 1.0 O O74 1 0.57498200 0.01743700 0.94829700 1.0 O O75 1 0.72948600 0.27701300 0.00772500 1.0 O O76 1 0.72258400 0.28042600 0.09214400 1.0 O O77 1 0.72258400 0.28042600 0.20785600 1.0 O O78 1 0.72948600 0.27701300 0.29227500 1.0 O O79 1 0.72546900 0.27866200 0.40864400 1.0 O O80 1 0.71944500 0.28459800 0.60840200 1.0 O O81 1 0.71923500 0.28548900 0.80846500 1.0 O O82 1 0.72546900 0.27866200 0.89135600 1.0 O O83 1 0.71923500 0.28548900 0.49153500 1.0 O O84 1 0.71944500 0.28459800 0.69159800 1.0 O O85 1 0.77918300 0.77628000 0.09097100 1.0 O O86 1 0.78523400 0.77763800 0.29137500 1.0 O O87 1 0.77958300 0.77334500 0.49118900 1.0 O O88 1 0.78066900 0.77527800 0.69112500 1.0 O O89 1 0.78523400 0.77763800 0.00862500 1.0 O O90 1 0.77918300 0.77628000 0.20902900 1.0 O O91 1 0.78363900 0.78241400 0.89109600 1.0 O O92 1 0.78363900 0.78241400 0.40890400 1.0 O O93 1 0.78066900 0.77527800 0.60887500 1.0 O O94 1 0.77958300 0.77334500 0.80881100 1.0 O O95 1 0.91314100 0.52406700 0.15000000 1.0 O O96 1 0.91988500 0.51363700 0.35028200 1.0 O O97 1 0.92945900 0.51627300 0.55005700 1.0 O O98 1 0.92945900 0.51627300 0.74994300 1.0 O O99 1 0.91988500 0.51363700 0.94971800 1.0