# generated using pymatgen data_Ca4Mn4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40187361 _cell_length_b 10.85348958 _cell_length_c 15.49197191 _cell_angle_alpha 90.32647660 _cell_angle_beta 89.97368850 _cell_angle_gamma 90.84159773 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4Mn4O11 _chemical_formula_sum 'Ca16 Mn16 O44' _cell_volume 908.16880362 _cell_formula_units_Z 4 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 0.00207100 0.00706400 0.11091500 1.0 Ca Ca1 1 0.99202500 0.01878200 0.62702500 1.0 Ca Ca2 1 0.96843600 0.53711800 0.12598000 1.0 Ca Ca3 1 0.99731300 0.52362400 0.62559700 1.0 Ca Ca4 1 0.00107500 0.49432500 0.39292100 1.0 Ca Ca5 1 0.00218600 0.49429800 0.85729500 1.0 Ca Ca6 1 0.99902200 0.96498000 0.38580000 1.0 Ca Ca7 1 0.01882000 0.97138400 0.87320400 1.0 Ca Ca8 1 0.52569000 0.23162400 0.39396400 1.0 Ca Ca9 1 0.50473900 0.22521000 0.87265600 1.0 Ca Ca10 1 0.50048300 0.73494500 0.38968900 1.0 Ca Ca11 1 0.50112700 0.74051300 0.86133500 1.0 Ca Ca12 1 0.47947700 0.22473500 0.11473600 1.0 Ca Ca13 1 0.51859600 0.26872800 0.62900900 1.0 Ca Ca14 1 0.50771800 0.78325900 0.11997500 1.0 Ca Ca15 1 0.51010200 0.77195100 0.62562000 1.0 Mn Mn16 1 0.51005500 0.99241100 0.99293900 1.0 Mn Mn17 1 0.49754500 0.00134800 0.50257900 1.0 Mn Mn18 1 0.47164100 0.50817500 0.98606100 1.0 Mn Mn19 1 0.50603500 0.49722700 0.50459000 1.0 Mn Mn20 1 0.02164900 0.24374100 0.99728000 1.0 Mn Mn21 1 0.01291200 0.25019600 0.50481700 1.0 Mn Mn22 1 0.99427900 0.74387300 0.99855300 1.0 Mn Mn23 1 0.00356000 0.74916400 0.50362800 1.0 Mn Mn24 1 0.90891700 0.26882600 0.24028500 1.0 Mn Mn25 1 0.01068500 0.25126600 0.75210000 1.0 Mn Mn26 1 0.01030000 0.75228400 0.25002000 1.0 Mn Mn27 1 0.00186900 0.75170200 0.74706000 1.0 Mn Mn28 1 0.51611300 0.99085700 0.25515800 1.0 Mn Mn29 1 0.50242600 0.00272800 0.74887200 1.0 Mn Mn30 1 0.50699500 0.52026600 0.25446400 1.0 Mn Mn31 1 0.50714000 0.49974800 0.74644600 1.0 O O32 1 0.21215800 0.10846000 0.77613100 1.0 O O33 1 0.17892100 0.57606100 0.25944800 1.0 O O34 1 0.22543900 0.61127600 0.76434900 1.0 O O35 1 0.68692700 0.40230600 0.19164700 1.0 O O36 1 0.79962100 0.39787000 0.72931400 1.0 O O37 1 0.84363300 0.90782600 0.23601400 1.0 O O38 1 0.78469100 0.89333200 0.72883900 1.0 O O39 1 0.61814000 0.16185400 0.24788100 1.0 O O40 1 0.71045600 0.14857400 0.73522700 1.0 O O41 1 0.69855600 0.65516800 0.21953900 1.0 O O42 1 0.71715500 0.64413700 0.72558100 1.0 O O43 1 0.29888500 0.35792800 0.77444000 1.0 O O44 1 0.31106700 0.84435400 0.27552900 1.0 O O45 1 0.28275000 0.86094200 0.76830700 1.0 O O46 1 0.29701100 0.35530900 0.48404500 1.0 O O47 1 0.33396200 0.34879600 0.99691600 1.0 O O48 1 0.28309300 0.85867400 0.48133100 1.0 O O49 1 0.29703800 0.84444700 0.97823600 1.0 O O50 1 0.73350400 0.14035200 0.01555400 1.0 O O51 1 0.71227500 0.14733700 0.51848700 1.0 O O52 1 0.68758600 0.63069900 0.02931100 1.0 O O53 1 0.71517500 0.64280600 0.52050600 1.0 O O54 1 0.79847400 0.39536700 0.51908900 1.0 O O55 1 0.79123500 0.88632600 0.01775800 1.0 O O56 1 0.78761700 0.89409300 0.51742100 1.0 O O57 1 0.21214200 0.10758400 0.47593600 1.0 O O58 1 0.23645500 0.09725200 0.98114000 1.0 O O59 1 0.22626800 0.60913200 0.48596000 1.0 O O60 1 0.15735600 0.58464000 0.99092300 1.0 O O61 1 0.57062500 0.00956800 0.37840000 1.0 O O62 1 0.58765600 0.00165100 0.87190000 1.0 O O63 1 0.56257300 0.49562600 0.37636100 1.0 O O64 1 0.57957600 0.51729400 0.87009700 1.0 O O65 1 0.42384400 0.48537700 0.62634200 1.0 O O66 1 0.43124500 0.99940400 0.13141700 1.0 O O67 1 0.42488700 0.99527400 0.62444500 1.0 O O68 1 0.05516800 0.24079400 0.12982300 1.0 O O69 1 0.08295300 0.23714400 0.63079100 1.0 O O70 1 0.08450800 0.74376300 0.12546800 1.0 O O71 1 0.07821000 0.74554700 0.62459600 1.0 O O72 1 0.96436800 0.27982700 0.35788600 1.0 O O73 1 0.92788700 0.28182200 0.88326200 1.0 O O74 1 0.93208000 0.74453400 0.37517400 1.0 O O75 1 0.92956200 0.74834800 0.87346300 1.0