# generated using pymatgen data_Ca8La2Ti5Cr5O30 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44406500 _cell_length_b 5.50157692 _cell_length_c 38.43539244 _cell_angle_alpha 89.96212067 _cell_angle_beta 89.95843023 _cell_angle_gamma 89.75838454 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca8La2Ti5Cr5O30 _chemical_formula_sum 'Ca16 La4 Ti10 Cr10 O60' _cell_volume 1151.16543482 _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 0.01251300 0.96552700 0.75068100 1.0 Ca Ca1 1 0.01258500 0.96523300 0.95089500 1.0 Ca Ca2 1 0.01120200 0.96687900 0.14909700 1.0 Ca Ca3 1 0.01139100 0.96445700 0.54861500 1.0 Ca Ca4 1 0.49147800 0.45812800 0.95162700 1.0 Ca Ca5 1 0.49149500 0.46139100 0.74899700 1.0 Ca Ca6 1 0.48947600 0.46235000 0.35015100 1.0 Ca Ca7 1 0.49135100 0.46154300 0.54902100 1.0 Ca Ca8 1 0.51052400 0.53765000 0.64984900 1.0 Ca Ca9 1 0.50850500 0.53860900 0.25100300 1.0 Ca Ca10 1 0.50852200 0.54187200 0.04837300 1.0 Ca Ca11 1 0.50864900 0.53845700 0.45097900 1.0 Ca Ca12 1 0.98879800 0.03312100 0.85090300 1.0 Ca Ca13 1 0.98741500 0.03476700 0.04910500 1.0 Ca Ca14 1 0.98748700 0.03447300 0.24931900 1.0 Ca Ca15 1 0.98860900 0.03554300 0.45138500 1.0 La La16 1 0.00692500 0.97328000 0.34991600 1.0 La La17 1 0.49327400 0.46909600 0.14939600 1.0 La La18 1 0.50672600 0.53090400 0.85060400 1.0 La La19 1 0.99307500 0.02672000 0.65008400 1.0 Ti Ti20 1 0.00156400 0.50024200 0.59843600 1.0 Ti Ti21 1 0.00174000 0.50107500 0.70084900 1.0 Ti Ti22 1 0.00272600 0.49749100 0.79913800 1.0 Ti Ti23 1 0.00165000 0.49881600 0.90214900 1.0 Ti Ti24 1 0.00000000 0.50000000 0.00000000 1.0 Ti Ti25 1 0.99835000 0.50118400 0.09785100 1.0 Ti Ti26 1 0.99727400 0.50250900 0.20086200 1.0 Ti Ti27 1 0.99826000 0.49892500 0.29915100 1.0 Ti Ti28 1 0.99843600 0.49975800 0.40156400 1.0 Ti Ti29 1 0.00000000 0.50000000 0.50000000 1.0 Cr Cr30 1 0.49888700 0.00027500 0.70083600 1.0 Cr Cr31 1 0.50127400 0.99917100 0.90126500 1.0 Cr Cr32 1 0.49872600 0.00082900 0.09873500 1.0 Cr Cr33 1 0.49954100 0.99954000 0.59877900 1.0 Cr Cr34 1 0.50111300 0.99972500 0.29916400 1.0 Cr Cr35 1 0.50000000 0.00000000 0.50000000 1.0 Cr Cr36 1 0.50280100 0.00030400 0.79920400 1.0 Cr Cr37 1 0.50000000 0.00000000 0.00000000 1.0 Cr Cr38 1 0.49719900 0.99969600 0.20079600 1.0 Cr Cr39 1 0.50045900 0.00046000 0.40122100 1.0 O O40 1 0.07596100 0.49027400 0.64972500 1.0 O O41 1 0.06703400 0.48251300 0.84979000 1.0 O O42 1 0.08027600 0.47803000 0.04975500 1.0 O O43 1 0.08076800 0.47889000 0.24952000 1.0 O O44 1 0.08005100 0.48232600 0.45035300 1.0 O O45 1 0.22231700 0.22081300 0.79147500 1.0 O O46 1 0.21715100 0.21679000 0.99122100 1.0 O O47 1 0.21974700 0.21740100 0.19096600 1.0 O O48 1 0.20996300 0.21762000 0.70837000 1.0 O O49 1 0.22136400 0.22096400 0.39264800 1.0 O O50 1 0.21792200 0.22071800 0.90856000 1.0 O O51 1 0.21425600 0.21572300 0.59141700 1.0 O O52 1 0.21635700 0.22121200 0.10862100 1.0 O O53 1 0.21916600 0.22107300 0.30771900 1.0 O O54 1 0.21830700 0.21675400 0.50838100 1.0 O O55 1 0.27576000 0.71764700 0.70832200 1.0 O O56 1 0.28677800 0.71423100 0.79210800 1.0 O O57 1 0.28485600 0.71211200 0.90783500 1.0 O O58 1 0.28320000 0.71469200 0.99184300 1.0 O O59 1 0.27892400 0.71883000 0.19222000 1.0 O O60 1 0.27838700 0.71849400 0.10710800 1.0 O O61 1 0.28062200 0.71903400 0.39195900 1.0 O O62 1 0.28129400 0.71532200 0.30819200 1.0 O O63 1 0.27770500 0.71817600 0.59136800 1.0 O O64 1 0.28250700 0.71565000 0.50831800 1.0 O O65 1 0.42663900 0.98076500 0.64930100 1.0 O O66 1 0.41614900 0.98153400 0.24850500 1.0 O O67 1 0.41943800 0.98995400 0.84878500 1.0 O O68 1 0.41567600 0.98319800 0.04826700 1.0 O O69 1 0.41731500 0.98030300 0.45121100 1.0 O O70 1 0.58432400 0.01680200 0.95173300 1.0 O O71 1 0.58385100 0.01846600 0.75149500 1.0 O O72 1 0.58056200 0.01004600 0.15121500 1.0 O O73 1 0.57336100 0.01923500 0.35069900 1.0 O O74 1 0.58268500 0.01969700 0.54878900 1.0 O O75 1 0.71937800 0.28096600 0.60804100 1.0 O O76 1 0.72161300 0.28150600 0.89289200 1.0 O O77 1 0.71870600 0.28467800 0.69180800 1.0 O O78 1 0.71514400 0.28788800 0.09216500 1.0 O O79 1 0.71680000 0.28530800 0.00815700 1.0 O O80 1 0.72107600 0.28117000 0.80778000 1.0 O O81 1 0.72424000 0.28235300 0.29167800 1.0 O O82 1 0.71749300 0.28435000 0.49168200 1.0 O O83 1 0.71322200 0.28576900 0.20789200 1.0 O O84 1 0.72229500 0.28182400 0.40863200 1.0 O O85 1 0.78083400 0.77892700 0.69228100 1.0 O O86 1 0.77863600 0.77903600 0.60735200 1.0 O O87 1 0.78025300 0.78259900 0.80903400 1.0 O O88 1 0.78364300 0.77878800 0.89137900 1.0 O O89 1 0.78207800 0.77928200 0.09144000 1.0 O O90 1 0.79003700 0.78238000 0.29163000 1.0 O O91 1 0.78284900 0.78321000 0.00877900 1.0 O O92 1 0.77768300 0.77918700 0.20852500 1.0 O O93 1 0.78574400 0.78427700 0.40858300 1.0 O O94 1 0.78169300 0.78324600 0.49161900 1.0 O O95 1 0.91923200 0.52111000 0.75048000 1.0 O O96 1 0.91972400 0.52197000 0.95024500 1.0 O O97 1 0.93296600 0.51748700 0.15021000 1.0 O O98 1 0.92403900 0.50972600 0.35027500 1.0 O O99 1 0.91994900 0.51767400 0.54964700 1.0