# generated using pymatgen data_Ca11Tl9O24 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.75746600 _cell_length_b 11.38991100 _cell_length_c 16.84262786 _cell_angle_alpha 89.85111868 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca11Tl9O24 _chemical_formula_sum 'Ca22 Tl18 O48' _cell_volume 1296.32108972 _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 0.75000000 0.89640200 0.14135200 1.0 Ca Ca1 1 0.25000000 0.89449600 0.14486700 1.0 Ca Ca2 1 0.25000000 0.86601300 0.54133000 1.0 Ca Ca3 1 0.75000000 0.86540600 0.54092900 1.0 Ca Ca4 1 0.75000000 0.83099000 0.77590000 1.0 Ca Ca5 1 0.25000000 0.83114900 0.77639000 1.0 Ca Ca6 1 0.75000000 0.66890100 0.27529700 1.0 Ca Ca7 1 0.75000000 0.63356900 0.04068500 1.0 Ca Ca8 1 0.25000000 0.63517200 0.03974500 1.0 Ca Ca9 1 0.75000000 0.60684900 0.64792100 1.0 Ca Ca10 1 0.25000000 0.60914900 0.64779500 1.0 Ca Ca11 1 0.75000000 0.39085100 0.35220500 1.0 Ca Ca12 1 0.25000000 0.39315100 0.35207900 1.0 Ca Ca13 1 0.75000000 0.36482800 0.96025500 1.0 Ca Ca14 1 0.25000000 0.36643100 0.95931500 1.0 Ca Ca15 1 0.25000000 0.33109900 0.72470300 1.0 Ca Ca16 1 0.75000000 0.16885100 0.22361000 1.0 Ca Ca17 1 0.25000000 0.16901000 0.22410000 1.0 Ca Ca18 1 0.75000000 0.13398700 0.45867000 1.0 Ca Ca19 1 0.25000000 0.13459400 0.45907100 1.0 Ca Ca20 1 0.75000000 0.10550400 0.85513300 1.0 Ca Ca21 1 0.25000000 0.10359800 0.85864800 1.0 Tl Tl22 1 0.99943800 0.91704300 0.35378700 1.0 Tl Tl23 1 0.50056200 0.91704300 0.35378700 1.0 Tl Tl24 1 0.50032200 0.86510000 0.95464100 1.0 Tl Tl25 1 0.99967800 0.86510000 0.95464100 1.0 Tl Tl26 1 0.25000000 0.66990900 0.27339800 1.0 Tl Tl27 1 0.99930800 0.63487800 0.45615400 1.0 Tl Tl28 1 0.50069200 0.63487800 0.45615400 1.0 Tl Tl29 1 0.00127100 0.58579700 0.85235600 1.0 Tl Tl30 1 0.49872900 0.58579700 0.85235600 1.0 Tl Tl31 1 0.99872900 0.41420300 0.14764400 1.0 Tl Tl32 1 0.50127100 0.41420300 0.14764400 1.0 Tl Tl33 1 0.00069200 0.36512200 0.54384600 1.0 Tl Tl34 1 0.49930800 0.36512200 0.54384600 1.0 Tl Tl35 1 0.75000000 0.33009100 0.72660200 1.0 Tl Tl36 1 0.00032200 0.13490000 0.04535900 1.0 Tl Tl37 1 0.49967800 0.13490000 0.04535900 1.0 Tl Tl38 1 0.00056200 0.08295700 0.64621300 1.0 Tl Tl39 1 0.49943800 0.08295700 0.64621300 1.0 O O40 1 0.75000000 0.99971300 0.00079000 1.0 O O41 1 0.25000000 0.00028700 0.99921000 1.0 O O42 1 0.00000000 0.00000000 0.50000000 1.0 O O43 1 0.50000000 0.00000000 0.50000000 1.0 O O44 1 0.25000000 0.95562500 0.66622800 1.0 O O45 1 0.75000000 0.95637200 0.66591700 1.0 O O46 1 0.00000500 0.95088700 0.83949400 1.0 O O47 1 0.49999500 0.95088700 0.83949400 1.0 O O48 1 0.49595900 0.80570800 0.24115400 1.0 O O49 1 0.00404100 0.80570800 0.24115400 1.0 O O50 1 0.75000000 0.78088500 0.40560300 1.0 O O51 1 0.25000000 0.77846500 0.40364100 1.0 O O52 1 0.50063700 0.78039200 0.06958100 1.0 O O53 1 0.99936300 0.78039200 0.06958100 1.0 O O54 1 0.00070600 0.72084900 0.57056200 1.0 O O55 1 0.49929400 0.72084900 0.57056200 1.0 O O56 1 0.75000000 0.71785400 0.90569600 1.0 O O57 1 0.25000000 0.72029400 0.90641600 1.0 O O58 1 0.00024900 0.69361400 0.74000800 1.0 O O59 1 0.49975100 0.69361400 0.74000800 1.0 O O60 1 0.00243400 0.55181000 0.33919600 1.0 O O61 1 0.49756600 0.55181000 0.33919600 1.0 O O62 1 0.75000000 0.54335200 0.16653700 1.0 O O63 1 0.25000000 0.54654200 0.16724400 1.0 O O64 1 0.00000000 0.50000000 0.00000000 1.0 O O65 1 0.50000000 0.50000000 0.00000000 1.0 O O66 1 0.75000000 0.49952600 0.49877800 1.0 O O67 1 0.25000000 0.50047400 0.50122200 1.0 O O68 1 0.75000000 0.45345800 0.83275600 1.0 O O69 1 0.25000000 0.45664800 0.83346300 1.0 O O70 1 0.99756600 0.44819000 0.66080400 1.0 O O71 1 0.50243400 0.44819000 0.66080400 1.0 O O72 1 0.99975100 0.30638600 0.25999200 1.0 O O73 1 0.50024900 0.30638600 0.25999200 1.0 O O74 1 0.75000000 0.27970600 0.09358400 1.0 O O75 1 0.25000000 0.28214600 0.09430400 1.0 O O76 1 0.99929400 0.27915100 0.42943800 1.0 O O77 1 0.50070600 0.27915100 0.42943800 1.0 O O78 1 0.00063700 0.21960800 0.93041900 1.0 O O79 1 0.49936300 0.21960800 0.93041900 1.0 O O80 1 0.75000000 0.22153500 0.59635900 1.0 O O81 1 0.25000000 0.21911500 0.59439700 1.0 O O82 1 0.99595900 0.19429200 0.75884600 1.0 O O83 1 0.50404100 0.19429200 0.75884600 1.0 O O84 1 0.99999500 0.04911300 0.16050600 1.0 O O85 1 0.50000500 0.04911300 0.16050600 1.0 O O86 1 0.75000000 0.04437500 0.33377200 1.0 O O87 1 0.25000000 0.04362800 0.33408300 1.0