# generated using pymatgen data_Ca8(MnN3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.18957669 _cell_length_b 10.12009202 _cell_length_c 18.02270303 _cell_angle_alpha 90.00000000 _cell_angle_beta 106.15314677 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca8(MnN3)3 _chemical_formula_sum 'Ca32 Mn12 N36' _cell_volume 1259.54823280 _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 0.51684289 0.87329944 0.07610498 1.0 Ca Ca1 1 0.48315711 0.37329944 0.42389502 1.0 Ca Ca2 1 0.48315711 0.12670056 0.92389502 1.0 Ca Ca3 1 0.51684289 0.62670056 0.57610498 1.0 Ca Ca4 1 0.52242954 0.12661631 0.58107223 1.0 Ca Ca5 1 0.47757046 0.62661631 0.91892777 1.0 Ca Ca6 1 0.47757046 0.87338369 0.41892777 1.0 Ca Ca7 1 0.52242954 0.37338369 0.08107223 1.0 Ca Ca8 1 0.72152882 0.87504182 0.71661946 1.0 Ca Ca9 1 0.27847118 0.37504182 0.78338054 1.0 Ca Ca10 1 0.27847118 0.12495818 0.28338054 1.0 Ca Ca11 1 0.72152882 0.62495818 0.21661946 1.0 Ca Ca12 1 0.74974112 0.36476668 0.72996912 1.0 Ca Ca13 1 0.25025888 0.86476668 0.77003088 1.0 Ca Ca14 1 0.25025888 0.63523332 0.27003088 1.0 Ca Ca15 1 0.74974112 0.13523332 0.22996912 1.0 Ca Ca16 1 0.77591301 0.38118023 0.92925090 1.0 Ca Ca17 1 0.22408699 0.88118023 0.57074910 1.0 Ca Ca18 1 0.22408699 0.61881977 0.07074910 1.0 Ca Ca19 1 0.77591301 0.11881977 0.42925090 1.0 Ca Ca20 1 0.92410656 0.12090805 0.85423008 1.0 Ca Ca21 1 0.07589344 0.62090805 0.64576992 1.0 Ca Ca22 1 0.07589344 0.87909195 0.14576992 1.0 Ca Ca23 1 0.92410656 0.37909195 0.35423008 1.0 Ca Ca24 1 0.01618298 0.12034644 0.64613723 1.0 Ca Ca25 1 0.98381702 0.62034644 0.85386277 1.0 Ca Ca26 1 0.98381702 0.87965356 0.35386277 1.0 Ca Ca27 1 0.01618298 0.37965356 0.14613723 1.0 Ca Ca28 1 0.18888397 0.37090477 0.54971124 1.0 Ca Ca29 1 0.81111603 0.87090477 0.95028876 1.0 Ca Ca30 1 0.81111603 0.62909523 0.45028876 1.0 Ca Ca31 1 0.18888397 0.12909523 0.04971124 1.0 Mn Mn32 1 0.54111089 0.12400000 0.74507350 1.0 Mn Mn33 1 0.45888911 0.62400000 0.75492650 1.0 Mn Mn34 1 0.45888911 0.87600000 0.25492650 1.0 Mn Mn35 1 0.54111089 0.37600000 0.24507350 1.0 Mn Mn36 1 0.79947498 0.86747359 0.56155574 1.0 Mn Mn37 1 0.20052502 0.36747359 0.93844426 1.0 Mn Mn38 1 0.20052502 0.13252641 0.43844426 1.0 Mn Mn39 1 0.79947498 0.63252641 0.06155574 1.0 Mn Mn40 1 0.79546244 0.38286526 0.56972180 1.0 Mn Mn41 1 0.20453756 0.88286526 0.93027820 1.0 Mn Mn42 1 0.20453756 0.61713474 0.43027820 1.0 Mn Mn43 1 0.79546244 0.11713474 0.06972180 1.0 N N44 1 0.55998092 0.37769597 0.57812663 1.0 N N45 1 0.44001908 0.87769597 0.92187337 1.0 N N46 1 0.44001908 0.62230403 0.42187337 1.0 N N47 1 0.55998092 0.12230403 0.07812663 1.0 N N48 1 0.57507781 0.23267147 0.81910169 1.0 N N49 1 0.42492219 0.73267147 0.68089831 1.0 N N50 1 0.42492219 0.76732853 0.18089831 1.0 N N51 1 0.57507781 0.26732853 0.31910169 1.0 N N52 1 0.82908576 0.11602801 0.97784376 1.0 N N53 1 0.17091424 0.61602801 0.52215624 1.0 N N54 1 0.17091424 0.88397199 0.02215624 1.0 N N55 1 0.82908576 0.38397199 0.47784376 1.0 N N56 1 0.56358859 0.88069511 0.56404874 1.0 N N57 1 0.43641141 0.38069511 0.93595126 1.0 N N58 1 0.43641141 0.11930489 0.43595126 1.0 N N59 1 0.56358859 0.61930489 0.06404874 1.0 N N60 1 0.75322350 0.11551809 0.71345825 1.0 N N61 1 0.24677650 0.61551809 0.78654175 1.0 N N62 1 0.24677650 0.88448191 0.28654175 1.0 N N63 1 0.75322350 0.38448191 0.21345825 1.0 N N64 1 0.00512855 0.37410339 0.65082663 1.0 N N65 1 0.99487145 0.87410339 0.84917337 1.0 N N66 1 0.99487145 0.62589661 0.34917337 1.0 N N67 1 0.00512855 0.12589661 0.15082663 1.0 N N68 1 0.02126859 0.35500746 0.84966142 1.0 N N69 1 0.97873141 0.85500746 0.65033858 1.0 N N70 1 0.97873141 0.64499254 0.15033858 1.0 N N71 1 0.02126859 0.14499254 0.34966142 1.0 N N72 1 0.14993693 0.12920411 0.52552296 1.0 N N73 1 0.85006307 0.62920411 0.97447704 1.0 N N74 1 0.85006307 0.87079589 0.47447704 1.0 N N75 1 0.14993693 0.37079589 0.02552296 1.0 N N76 1 0.34199711 0.04206728 0.69322792 1.0 N N77 1 0.65800289 0.54206728 0.80677208 1.0 N N78 1 0.65800289 0.95793272 0.30677208 1.0 N N79 1 0.34199711 0.45793272 0.19322792 1.0