# generated using pymatgen data_Ca3La7Ti5Cr5O30 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56401030 _cell_length_b 5.57158498 _cell_length_c 39.25082494 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.30540071 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3La7Ti5Cr5O30 _chemical_formula_sum 'Ca6 La14 Ti10 Cr10 O60' _cell_volume 1216.77226896 _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 0.03758283 0.99033061 0.25000000 1.0 Ca Ca1 1 0.53074160 0.51037438 0.04954123 1.0 Ca Ca2 1 0.53074160 0.51037438 0.45045877 1.0 Ca Ca3 1 0.96170921 0.00981574 0.54917574 1.0 Ca Ca4 1 0.96320813 0.01045889 0.75000000 1.0 Ca Ca5 1 0.96170921 0.00981574 0.95082426 1.0 La La6 1 0.03169288 0.99443527 0.04866070 1.0 La La7 1 0.03169288 0.99443527 0.45133930 1.0 La La8 1 0.02668864 0.99356518 0.64961017 1.0 La La9 1 0.02668864 0.99356518 0.85038983 1.0 La La10 1 0.47565932 0.49317074 0.35093658 1.0 La La11 1 0.47565932 0.49317074 0.14906342 1.0 La La12 1 0.47638600 0.49321665 0.54812053 1.0 La La13 1 0.47741971 0.49330197 0.75000000 1.0 La La14 1 0.47638600 0.49321665 0.95187947 1.0 La La15 1 0.52412106 0.50796790 0.25000000 1.0 La La16 1 0.52516733 0.50657551 0.64936684 1.0 La La17 1 0.52516733 0.50657551 0.85063316 1.0 La La18 1 0.97228891 0.00548406 0.15048329 1.0 La La19 1 0.97228891 0.00548406 0.34951671 1.0 Ti Ti20 1 0.99946603 0.50144139 0.09877718 1.0 Ti Ti21 1 0.99946603 0.50144139 0.40122282 1.0 Ti Ti22 1 0.00100019 0.49927597 0.79910474 1.0 Ti Ti23 1 0.00088645 0.49844161 0.90167563 1.0 Ti Ti24 1 0.99959963 0.49924618 0.99995239 1.0 Ti Ti25 1 0.99986267 0.50166194 0.20101408 1.0 Ti Ti26 1 0.99986267 0.50166194 0.29898592 1.0 Ti Ti27 1 0.99959963 0.49924618 0.50004761 1.0 Ti Ti28 1 0.00100019 0.49927597 0.70089526 1.0 Ti Ti29 1 0.00088645 0.49844161 0.59832437 1.0 Cr Cr30 1 0.50022821 0.99988615 0.09915924 1.0 Cr Cr31 1 0.50056878 0.99877751 0.49964488 1.0 Cr Cr32 1 0.49942916 0.00125770 0.29946274 1.0 Cr Cr33 1 0.50056878 0.99877751 0.00035512 1.0 Cr Cr34 1 0.50008142 0.99979407 0.70037923 1.0 Cr Cr35 1 0.50003941 0.00000099 0.90107615 1.0 Cr Cr36 1 0.49942916 0.00125770 0.20053726 1.0 Cr Cr37 1 0.50022821 0.99988615 0.40084076 1.0 Cr Cr38 1 0.50003941 0.00000099 0.59892385 1.0 Cr Cr39 1 0.50008142 0.99979407 0.79962077 1.0 O O40 1 0.01008093 0.57266038 0.14988596 1.0 O O41 1 0.01008093 0.57266038 0.35011404 1.0 O O42 1 0.01241086 0.58201275 0.54967623 1.0 O O43 1 0.01041383 0.58225484 0.75000000 1.0 O O44 1 0.01241086 0.58201275 0.95032377 1.0 O O45 1 0.22067847 0.22380415 0.10864454 1.0 O O46 1 0.22571943 0.23034073 0.19111789 1.0 O O47 1 0.22571943 0.23034073 0.30888211 1.0 O O48 1 0.22067847 0.22380415 0.39135546 1.0 O O49 1 0.21694883 0.21943537 0.50856610 1.0 O O50 1 0.22235114 0.22735760 0.59134553 1.0 O O51 1 0.22194489 0.22626744 0.70848261 1.0 O O52 1 0.22194489 0.22626744 0.79151739 1.0 O O53 1 0.22235114 0.22735760 0.90865447 1.0 O O54 1 0.21694883 0.21943537 0.99143390 1.0 O O55 1 0.27703542 0.71448894 0.00915858 1.0 O O56 1 0.27365000 0.71920371 0.09157344 1.0 O O57 1 0.27372863 0.72447267 0.20802637 1.0 O O58 1 0.27372863 0.72447267 0.29197363 1.0 O O59 1 0.27365000 0.71920371 0.40842656 1.0 O O60 1 0.27226352 0.72379197 0.60841408 1.0 O O61 1 0.27399100 0.72268108 0.80887467 1.0 O O62 1 0.27703542 0.71448894 0.49084142 1.0 O O63 1 0.27226352 0.72379197 0.89158592 1.0 O O64 1 0.27399100 0.72268108 0.69112533 1.0 O O65 1 0.47883797 0.09138947 0.05000866 1.0 O O66 1 0.48440098 0.08093206 0.64973717 1.0 O O67 1 0.47558601 0.08670048 0.25000000 1.0 O O68 1 0.47883797 0.09138947 0.44999134 1.0 O O69 1 0.48440098 0.08093206 0.85026283 1.0 O O70 1 0.51438578 0.91873868 0.34994503 1.0 O O71 1 0.51438578 0.91873868 0.15005497 1.0 O O72 1 0.52421262 0.91355224 0.54961518 1.0 O O73 1 0.52474745 0.91431524 0.75000000 1.0 O O74 1 0.52421262 0.91355224 0.95038482 1.0 O O75 1 0.73084137 0.27323305 0.10892960 1.0 O O76 1 0.72472853 0.27872056 0.30870946 1.0 O O77 1 0.72472853 0.27872056 0.19129054 1.0 O O78 1 0.73084137 0.27323305 0.39107040 1.0 O O79 1 0.72857493 0.27611145 0.50814350 1.0 O O80 1 0.72624563 0.27946486 0.59170524 1.0 O O81 1 0.72613444 0.27742788 0.70790798 1.0 O O82 1 0.72624563 0.27946486 0.90829476 1.0 O O83 1 0.72613444 0.27742788 0.79209202 1.0 O O84 1 0.72857493 0.27611145 0.99185650 1.0 O O85 1 0.77833466 0.77184405 0.00869666 1.0 O O86 1 0.77848600 0.77392608 0.09224199 1.0 O O87 1 0.77816601 0.77604535 0.20851138 1.0 O O88 1 0.77816601 0.77604535 0.29148862 1.0 O O89 1 0.77848600 0.77392608 0.40775801 1.0 O O90 1 0.77833466 0.77184405 0.49130334 1.0 O O91 1 0.77528497 0.77091658 0.60875901 1.0 O O92 1 0.77490470 0.77027860 0.69085465 1.0 O O93 1 0.77490470 0.77027860 0.80914535 1.0 O O94 1 0.77528497 0.77091658 0.89124099 1.0 O O95 1 0.98913759 0.41822946 0.25000000 1.0 O O96 1 0.98155278 0.42601479 0.05010136 1.0 O O97 1 0.99150137 0.42668675 0.64971159 1.0 O O98 1 0.98155278 0.42601479 0.44989864 1.0 O O99 1 0.99150137 0.42668675 0.85028841 1.0