# generated using pymatgen data_Ca9LaTi4Mn6O30 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39542936 _cell_length_b 5.44179092 _cell_length_c 38.35644323 _cell_angle_alpha 90.05426059 _cell_angle_beta 90.00295788 _cell_angle_gamma 89.89619849 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca9LaTi4Mn6O30 _chemical_formula_sum 'Ca18 La2 Ti8 Mn12 O60' _cell_volume 1126.17344761 _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 0.01309100 0.96568900 0.15027300 1.0 Ca Ca1 1 0.01318100 0.96732300 0.34960800 1.0 Ca Ca2 1 0.01233500 0.96588700 0.55002800 1.0 Ca Ca3 1 0.01337200 0.96595300 0.74982700 1.0 Ca Ca4 1 0.49262000 0.45970500 0.34864500 1.0 Ca Ca5 1 0.49176900 0.45904500 0.15011000 1.0 Ca Ca6 1 0.49132100 0.46029000 0.55134000 1.0 Ca Ca7 1 0.49255900 0.45988600 0.75001900 1.0 Ca Ca8 1 0.49167100 0.46402300 0.94842500 1.0 Ca Ca9 1 0.50696300 0.53829500 0.05060200 1.0 Ca Ca10 1 0.50783900 0.54103200 0.24951600 1.0 Ca Ca11 1 0.50744100 0.54006000 0.65031300 1.0 Ca Ca12 1 0.50988600 0.53683500 0.84977700 1.0 Ca Ca13 1 0.98768800 0.03376800 0.05120600 1.0 Ca Ca14 1 0.98646000 0.03461100 0.24976800 1.0 Ca Ca15 1 0.98612400 0.03454700 0.64998900 1.0 Ca Ca16 1 0.98984000 0.03361000 0.45170400 1.0 Ca Ca17 1 0.98799600 0.03721700 0.84880800 1.0 La La18 1 0.00566100 0.97496600 0.94839900 1.0 La La19 1 0.50358500 0.52719500 0.45157800 1.0 Ti Ti20 1 0.99985500 0.49905600 0.00107300 1.0 Ti Ti21 1 0.99896300 0.49991900 0.10058900 1.0 Ti Ti22 1 0.99983100 0.49988700 0.19991200 1.0 Ti Ti23 1 0.00052600 0.50133100 0.29919000 1.0 Ti Ti24 1 0.99936000 0.49928400 0.39868200 1.0 Ti Ti25 1 0.00133000 0.50032700 0.60038500 1.0 Ti Ti26 1 0.99994400 0.49988700 0.70002700 1.0 Ti Ti27 1 0.99912200 0.50196100 0.79971000 1.0 Mn Mn28 1 0.99951400 0.50054100 0.50168000 1.0 Mn Mn29 1 0.00168300 0.49954800 0.89846900 1.0 Mn Mn30 1 0.49995800 0.99927800 0.10024600 1.0 Mn Mn31 1 0.49870500 0.99967300 0.00080900 1.0 Mn Mn32 1 0.49885600 0.00037200 0.29968700 1.0 Mn Mn33 1 0.50026700 0.00012000 0.19993600 1.0 Mn Mn34 1 0.50232700 0.99925700 0.39929200 1.0 Mn Mn35 1 0.50038300 0.00016800 0.50181500 1.0 Mn Mn36 1 0.49934900 0.00020200 0.60058500 1.0 Mn Mn37 1 0.50127400 0.00010800 0.89809600 1.0 Mn Mn38 1 0.50015900 0.00004000 0.70006100 1.0 Mn Mn39 1 0.49960700 0.99966400 0.79954000 1.0 O O40 1 0.07224200 0.48558500 0.04972700 1.0 O O41 1 0.07356700 0.48448300 0.24993600 1.0 O O42 1 0.05938600 0.48767200 0.45082800 1.0 O O43 1 0.07189100 0.48456000 0.64991800 1.0 O O44 1 0.07434900 0.48589100 0.85017600 1.0 O O45 1 0.21936200 0.21717400 0.19169800 1.0 O O46 1 0.22525100 0.22152500 0.39231000 1.0 O O47 1 0.21793000 0.21532000 0.59194700 1.0 O O48 1 0.21812600 0.21588100 0.10805700 1.0 O O49 1 0.21906600 0.21587800 0.79197000 1.0 O O50 1 0.21803800 0.21710900 0.30835800 1.0 O O51 1 0.22404200 0.21951000 0.99256600 1.0 O O52 1 0.22090600 0.22041400 0.50837200 1.0 O O53 1 0.22016300 0.21672800 0.70832200 1.0 O O54 1 0.22363800 0.22296700 0.90695800 1.0 O O55 1 0.28429100 0.71819200 0.10800600 1.0 O O56 1 0.28478600 0.71872100 0.19186900 1.0 O O57 1 0.28317700 0.71997000 0.30805300 1.0 O O58 1 0.28757000 0.71854200 0.39258400 1.0 O O59 1 0.28382100 0.72024500 0.59234700 1.0 O O60 1 0.28766800 0.71433000 0.50816300 1.0 O O61 1 0.28199900 0.72129100 0.99171700 1.0 O O62 1 0.28551000 0.71949500 0.70820100 1.0 O O63 1 0.28489500 0.71915400 0.79176700 1.0 O O64 1 0.28088400 0.72005600 0.90801700 1.0 O O65 1 0.41791800 0.97979600 0.05024100 1.0 O O66 1 0.41641500 0.98164200 0.24987300 1.0 O O67 1 0.41453100 0.98059400 0.65036400 1.0 O O68 1 0.42449300 0.99383800 0.45011600 1.0 O O69 1 0.41762200 0.97889300 0.84892800 1.0 O O70 1 0.58269000 0.01726500 0.34974500 1.0 O O71 1 0.58302600 0.01865200 0.15008400 1.0 O O72 1 0.58247500 0.01775200 0.55108800 1.0 O O73 1 0.58517600 0.01983700 0.74979800 1.0 O O74 1 0.56392800 0.01426400 0.94978600 1.0 O O75 1 0.72016600 0.27667600 0.00763700 1.0 O O76 1 0.71500100 0.28048600 0.09183500 1.0 O O77 1 0.71570300 0.28100400 0.20797900 1.0 O O78 1 0.71336800 0.28221000 0.29199500 1.0 O O79 1 0.72085400 0.27647100 0.40728300 1.0 O O80 1 0.71224000 0.28133200 0.60812000 1.0 O O81 1 0.72311600 0.27748700 0.49304000 1.0 O O82 1 0.71485100 0.28026800 0.69201500 1.0 O O83 1 0.71430600 0.28028800 0.80792200 1.0 O O84 1 0.72126900 0.27966000 0.89159400 1.0 O O85 1 0.77995200 0.78192700 0.09175500 1.0 O O86 1 0.78168600 0.78380100 0.00746000 1.0 O O87 1 0.78104600 0.78319100 0.20816100 1.0 O O88 1 0.77986600 0.78363700 0.29170000 1.0 O O89 1 0.78065400 0.78002600 0.49196600 1.0 O O90 1 0.78032900 0.78375500 0.69185300 1.0 O O91 1 0.77928200 0.78217900 0.40868300 1.0 O O92 1 0.77836000 0.78325900 0.60827600 1.0 O O93 1 0.77996400 0.78325300 0.80795300 1.0 O O94 1 0.78769000 0.78519800 0.89170800 1.0 O O95 1 0.92603100 0.51532800 0.14997400 1.0 O O96 1 0.92687400 0.51746900 0.35039100 1.0 O O97 1 0.92656800 0.51728600 0.54970400 1.0 O O98 1 0.92747500 0.51491400 0.75022800 1.0 O O99 1 0.93009800 0.50511200 0.94915200 1.0