# generated using pymatgen data_Ca(MnN)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.63026791 _cell_length_b 10.63026791 _cell_length_c 10.63026791 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(MnN)4 _chemical_formula_sum 'Ca12 Mn48 N48' _cell_volume 1201.24786829 _cell_formula_units_Z 12 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 0.28165260 0.71834740 0.21834740 1.0 Ca Ca1 1 0.71834740 0.21834740 0.28165260 1.0 Ca Ca2 1 0.21834740 0.28165260 0.71834740 1.0 Ca Ca3 1 0.78165260 0.78165260 0.78165260 1.0 Ca Ca4 1 0.71834740 0.28165260 0.78165260 1.0 Ca Ca5 1 0.28165260 0.78165260 0.71834740 1.0 Ca Ca6 1 0.78165260 0.71834740 0.28165260 1.0 Ca Ca7 1 0.21834740 0.21834740 0.21834740 1.0 Ca Ca8 1 0.50000000 -0.00000000 -0.00000000 1.0 Ca Ca9 1 0.50000000 0.50000000 0.50000000 1.0 Ca Ca10 1 -0.00000000 -0.00000000 0.50000000 1.0 Ca Ca11 1 -0.00000000 0.50000000 -0.00000000 1.0 Mn Mn12 1 0.39506060 0.72420931 0.96606358 1.0 Mn Mn13 1 0.60493940 0.22420931 0.53393642 1.0 Mn Mn14 1 0.10493940 0.27579069 0.46606358 1.0 Mn Mn15 1 0.89506060 0.77579069 0.03393642 1.0 Mn Mn16 1 0.96606358 0.39506060 0.72420931 1.0 Mn Mn17 1 0.53393642 0.60493940 0.22420931 1.0 Mn Mn18 1 0.46606358 0.10493940 0.27579069 1.0 Mn Mn19 1 0.03393642 0.89506060 0.77579069 1.0 Mn Mn20 1 0.72420931 0.96606358 0.39506060 1.0 Mn Mn21 1 0.22420931 0.53393642 0.60493940 1.0 Mn Mn22 1 0.27579069 0.46606358 0.10493940 1.0 Mn Mn23 1 0.77579069 0.03393642 0.89506060 1.0 Mn Mn24 1 0.60493940 0.27579069 0.03393642 1.0 Mn Mn25 1 0.39506060 0.77579069 0.46606358 1.0 Mn Mn26 1 0.89506060 0.72420931 0.53393642 1.0 Mn Mn27 1 0.10493940 0.22420931 0.96606358 1.0 Mn Mn28 1 0.03393642 0.60493940 0.27579069 1.0 Mn Mn29 1 0.46606358 0.39506060 0.77579069 1.0 Mn Mn30 1 0.53393642 0.89506060 0.72420931 1.0 Mn Mn31 1 0.96606358 0.10493940 0.22420931 1.0 Mn Mn32 1 0.27579069 0.03393642 0.60493940 1.0 Mn Mn33 1 0.77579069 0.46606358 0.39506060 1.0 Mn Mn34 1 0.72420931 0.53393642 0.89506060 1.0 Mn Mn35 1 0.22420931 0.96606358 0.10493940 1.0 Mn Mn36 1 0.25906556 0.98075235 0.36252006 1.0 Mn Mn37 1 0.74093444 0.48075235 0.13747994 1.0 Mn Mn38 1 0.24093444 0.01924765 0.86252006 1.0 Mn Mn39 1 0.75906556 0.51924765 0.63747994 1.0 Mn Mn40 1 0.36252006 0.25906556 0.98075235 1.0 Mn Mn41 1 0.13747994 0.74093444 0.48075235 1.0 Mn Mn42 1 0.86252006 0.24093444 0.01924765 1.0 Mn Mn43 1 0.63747994 0.75906556 0.51924765 1.0 Mn Mn44 1 0.98075235 0.36252006 0.25906556 1.0 Mn Mn45 1 0.48075235 0.13747994 0.74093444 1.0 Mn Mn46 1 0.01924765 0.86252006 0.24093444 1.0 Mn Mn47 1 0.51924765 0.63747994 0.75906556 1.0 Mn Mn48 1 0.74093444 0.01924765 0.63747994 1.0 Mn Mn49 1 0.25906556 0.51924765 0.86252006 1.0 Mn Mn50 1 0.75906556 0.98075235 0.13747994 1.0 Mn Mn51 1 0.24093444 0.48075235 0.36252006 1.0 Mn Mn52 1 0.63747994 0.74093444 0.01924765 1.0 Mn Mn53 1 0.86252006 0.25906556 0.51924765 1.0 Mn Mn54 1 0.13747994 0.75906556 0.98075235 1.0 Mn Mn55 1 0.36252006 0.24093444 0.48075235 1.0 Mn Mn56 1 0.01924765 0.63747994 0.74093444 1.0 Mn Mn57 1 0.51924765 0.86252006 0.25906556 1.0 Mn Mn58 1 0.98075235 0.13747994 0.75906556 1.0 Mn Mn59 1 0.48075235 0.36252006 0.24093444 1.0 N N60 1 0.48990572 0.75001187 0.11825832 1.0 N N61 1 0.51009428 0.25001187 0.38174168 1.0 N N62 1 0.01009428 0.24998813 0.61825832 1.0 N N63 1 0.98990572 0.74998813 0.88174168 1.0 N N64 1 0.11825832 0.48990572 0.75001187 1.0 N N65 1 0.38174168 0.51009428 0.25001187 1.0 N N66 1 0.61825832 0.01009428 0.24998813 1.0 N N67 1 0.88174168 0.98990572 0.74998813 1.0 N N68 1 0.75001187 0.11825832 0.48990572 1.0 N N69 1 0.25001187 0.38174168 0.51009428 1.0 N N70 1 0.24998813 0.61825832 0.01009428 1.0 N N71 1 0.74998813 0.88174168 0.98990572 1.0 N N72 1 0.51009428 0.24998813 0.88174168 1.0 N N73 1 0.48990572 0.74998813 0.61825832 1.0 N N74 1 0.98990572 0.75001187 0.38174168 1.0 N N75 1 0.01009428 0.25001187 0.11825832 1.0 N N76 1 0.88174168 0.51009428 0.24998813 1.0 N N77 1 0.61825832 0.48990572 0.74998813 1.0 N N78 1 0.38174168 0.98990572 0.75001187 1.0 N N79 1 0.11825832 0.01009428 0.25001187 1.0 N N80 1 0.24998813 0.88174168 0.51009428 1.0 N N81 1 0.74998813 0.61825832 0.48990572 1.0 N N82 1 0.75001187 0.38174168 0.98990572 1.0 N N83 1 0.25001187 0.11825832 0.01009428 1.0 N N84 1 0.04202925 0.72350302 0.13207570 1.0 N N85 1 0.95797075 0.22350302 0.36792430 1.0 N N86 1 0.45797075 0.27649698 0.63207570 1.0 N N87 1 0.54202925 0.77649698 0.86792430 1.0 N N88 1 0.13207570 0.04202925 0.72350302 1.0 N N89 1 0.36792430 0.95797075 0.22350302 1.0 N N90 1 0.63207570 0.45797075 0.27649698 1.0 N N91 1 0.86792430 0.54202925 0.77649698 1.0 N N92 1 0.72350302 0.13207570 0.04202925 1.0 N N93 1 0.22350302 0.36792430 0.95797075 1.0 N N94 1 0.27649698 0.63207570 0.45797075 1.0 N N95 1 0.77649698 0.86792430 0.54202925 1.0 N N96 1 0.95797075 0.27649698 0.86792430 1.0 N N97 1 0.04202925 0.77649698 0.63207570 1.0 N N98 1 0.54202925 0.72350302 0.36792430 1.0 N N99 1 0.45797075 0.22350302 0.13207570 1.0 N N100 1 0.86792430 0.95797075 0.27649698 1.0 N N101 1 0.63207570 0.04202925 0.77649698 1.0 N N102 1 0.36792430 0.54202925 0.72350302 1.0 N N103 1 0.13207570 0.45797075 0.22350302 1.0 N N104 1 0.27649698 0.86792430 0.95797075 1.0 N N105 1 0.77649698 0.63207570 0.04202925 1.0 N N106 1 0.72350302 0.36792430 0.54202925 1.0 N N107 1 0.22350302 0.13207570 0.45797075 1.0