# generated using pymatgen data_Ca21(Mn2Bi9)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.42990371 _cell_length_b 12.42990371 _cell_length_c 17.22145491 _cell_angle_alpha 88.20474333 _cell_angle_beta 88.20474333 _cell_angle_gamma 90.17457442 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca21(Mn2Bi9)2 _chemical_formula_sum 'Ca42 Mn8 Bi36' _cell_volume 2658.12494655 _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 0.24201000 0.48077200 0.43338700 1.0 Ca Ca1 1 0.23209000 0.40756800 0.65579400 1.0 Ca Ca2 1 0.08992800 0.57886600 0.24040100 1.0 Ca Ca3 1 0.93934100 0.68477000 0.88238700 1.0 Ca Ca4 1 0.25139000 0.73640800 0.57918900 1.0 Ca Ca5 1 0.25636400 0.07930500 0.84061300 1.0 Ca Ca6 1 0.59243200 0.76791000 0.84420600 1.0 Ca Ca7 1 0.73640800 0.25139000 0.07918900 1.0 Ca Ca8 1 0.40756800 0.23209000 0.15579400 1.0 Ca Ca9 1 0.48681700 0.31646900 0.56460900 1.0 Ca Ca10 1 0.92069500 0.74363600 0.65938700 1.0 Ca Ca11 1 0.42841900 0.57158100 0.25000000 1.0 Ca Ca12 1 0.42272900 0.18874000 0.37819900 1.0 Ca Ca13 1 0.57886600 0.08992800 0.74040100 1.0 Ca Ca14 1 0.26646200 0.99790900 0.06231200 1.0 Ca Ca15 1 0.42113400 0.91007200 0.25959900 1.0 Ca Ca16 1 0.00209100 0.73353800 0.43768800 1.0 Ca Ca17 1 0.81126000 0.57727100 0.12180100 1.0 Ca Ca18 1 0.00494500 0.82326100 0.07319400 1.0 Ca Ca19 1 0.57727100 0.81126000 0.62180100 1.0 Ca Ca20 1 0.51318300 0.68353100 0.43539100 1.0 Ca Ca21 1 0.26359200 0.74861000 0.92081100 1.0 Ca Ca22 1 0.18874000 0.42272900 0.87819900 1.0 Ca Ca23 1 0.06065900 0.31523000 0.11761300 1.0 Ca Ca24 1 0.31523000 0.06065900 0.61761300 1.0 Ca Ca25 1 0.99790900 0.26646200 0.56231200 1.0 Ca Ca26 1 0.57158100 0.42841900 0.75000000 1.0 Ca Ca27 1 0.51922800 0.75799000 0.06661300 1.0 Ca Ca28 1 0.17673900 0.99505500 0.42680600 1.0 Ca Ca29 1 0.75799000 0.51922800 0.56661300 1.0 Ca Ca30 1 0.74861000 0.26359200 0.42081100 1.0 Ca Ca31 1 0.99505500 0.17673900 0.92680600 1.0 Ca Ca32 1 0.68353100 0.51318300 0.93539100 1.0 Ca Ca33 1 0.07930500 0.25636400 0.34061300 1.0 Ca Ca34 1 0.68477000 0.93934100 0.38238700 1.0 Ca Ca35 1 0.82326100 0.00494500 0.57319400 1.0 Ca Ca36 1 0.48077200 0.24201000 0.93338700 1.0 Ca Ca37 1 0.74363600 0.92069500 0.15938700 1.0 Ca Ca38 1 0.73353800 0.00209100 0.93768800 1.0 Ca Ca39 1 0.31646900 0.48681700 0.06460900 1.0 Ca Ca40 1 0.91007200 0.42113400 0.75959900 1.0 Ca Ca41 1 0.76791000 0.59243200 0.34420600 1.0 Mn Mn42 1 0.36038300 0.63961700 0.75000000 1.0 Mn Mn43 1 0.63961700 0.36038300 0.25000000 1.0 Mn Mn44 1 0.99897400 0.00102600 0.75000000 1.0 Mn Mn45 1 0.84191300 0.15808700 0.75000000 1.0 Mn Mn46 1 0.15379200 0.84620800 0.75000000 1.0 Mn Mn47 1 0.84620800 0.15379200 0.25000000 1.0 Mn Mn48 1 0.00102600 0.99897400 0.25000000 1.0 Mn Mn49 1 0.15808700 0.84191300 0.25000000 1.0 Bi Bi50 1 0.24271300 0.23931600 0.00020700 1.0 Bi Bi51 1 0.08015400 0.57863700 0.03678700 1.0 Bi Bi52 1 0.07956900 0.93355700 0.59936500 1.0 Bi Bi53 1 0.74591000 0.27184500 0.62511200 1.0 Bi Bi54 1 0.92043100 0.06644300 0.40063500 1.0 Bi Bi55 1 0.57863700 0.08015400 0.53678700 1.0 Bi Bi56 1 0.23931600 0.24271300 0.50020700 1.0 Bi Bi57 1 0.91984600 0.42136300 0.96321300 1.0 Bi Bi58 1 0.22073000 0.07162800 0.24563900 1.0 Bi Bi59 1 0.77927000 0.92837200 0.75436100 1.0 Bi Bi60 1 0.04005700 0.53954600 0.57960400 1.0 Bi Bi61 1 0.72815500 0.25409000 0.87488800 1.0 Bi Bi62 1 0.07162800 0.22073000 0.74563900 1.0 Bi Bi63 1 0.61033700 0.74443000 0.25302200 1.0 Bi Bi64 1 0.25557000 0.38966300 0.24697800 1.0 Bi Bi65 1 0.53954600 0.04005700 0.07960400 1.0 Bi Bi66 1 0.25409000 0.72815500 0.37488800 1.0 Bi Bi67 1 0.76068400 0.75728700 0.49979300 1.0 Bi Bi68 1 0.46045400 0.95994300 0.92039600 1.0 Bi Bi69 1 0.44778600 0.56651500 0.60491200 1.0 Bi Bi70 1 0.38217700 0.86977800 0.74140900 1.0 Bi Bi71 1 0.92837200 0.77927000 0.25436100 1.0 Bi Bi72 1 0.93355700 0.07956900 0.09936500 1.0 Bi Bi73 1 0.95994300 0.46045400 0.42039600 1.0 Bi Bi74 1 0.43348500 0.55221400 0.89508800 1.0 Bi Bi75 1 0.75728700 0.76068400 0.99979300 1.0 Bi Bi76 1 0.38966300 0.25557000 0.74697800 1.0 Bi Bi77 1 0.42136300 0.91984600 0.46321300 1.0 Bi Bi78 1 0.56651500 0.44778600 0.10491200 1.0 Bi Bi79 1 0.13022200 0.61782300 0.75859100 1.0 Bi Bi80 1 0.86977800 0.38217700 0.24140900 1.0 Bi Bi81 1 0.55221400 0.43348500 0.39508800 1.0 Bi Bi82 1 0.74443000 0.61033700 0.75302200 1.0 Bi Bi83 1 0.27184500 0.74591000 0.12511200 1.0 Bi Bi84 1 0.61782300 0.13022200 0.25859100 1.0 Bi Bi85 1 0.06644300 0.92043100 0.90063500 1.0