# generated using pymatgen data_Ca7MnN6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.01563572 _cell_length_b 6.26945208 _cell_length_c 12.97068226 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca7MnN6 _chemical_formula_sum 'Ca28 Mn4 N24' _cell_volume 895.78126184 _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 0.03661798 0.73177690 0.97760186 1.0 Ca Ca1 1 0.46338202 0.76822310 0.47760186 1.0 Ca Ca2 1 0.53661798 0.76822310 0.02239814 1.0 Ca Ca3 1 0.96338202 0.73177690 0.52239814 1.0 Ca Ca4 1 0.96338202 0.26822310 0.02239814 1.0 Ca Ca5 1 0.53661798 0.23177690 0.52239814 1.0 Ca Ca6 1 0.46338202 0.23177690 0.97760186 1.0 Ca Ca7 1 0.03661798 0.26822310 0.47760186 1.0 Ca Ca8 1 0.22552647 0.85874388 0.62450318 1.0 Ca Ca9 1 0.27447353 0.64125612 0.12450318 1.0 Ca Ca10 1 0.72552647 0.64125612 0.37549682 1.0 Ca Ca11 1 0.77447353 0.85874388 0.87549682 1.0 Ca Ca12 1 0.77447353 0.14125612 0.37549682 1.0 Ca Ca13 1 0.72552647 0.35874388 0.87549682 1.0 Ca Ca14 1 0.27447353 0.35874388 0.62450318 1.0 Ca Ca15 1 0.22552647 0.14125612 0.12450318 1.0 Ca Ca16 1 0.29327200 0.60985575 0.87795518 1.0 Ca Ca17 1 0.20672800 0.89014425 0.37795518 1.0 Ca Ca18 1 0.79327200 0.89014425 0.12204482 1.0 Ca Ca19 1 0.70672800 0.60985575 0.62204482 1.0 Ca Ca20 1 0.70672800 0.39014425 0.12204482 1.0 Ca Ca21 1 0.79327200 0.10985575 0.62204482 1.0 Ca Ca22 1 0.20672800 0.10985575 0.87795518 1.0 Ca Ca23 1 0.29327200 0.39014425 0.37795518 1.0 Ca Ca24 1 0.00000000 0.43705036 0.75000000 1.0 Ca Ca25 1 0.50000000 0.06294964 0.25000000 1.0 Ca Ca26 1 0.00000000 0.56294964 0.25000000 1.0 Ca Ca27 1 0.50000000 0.93705036 0.75000000 1.0 Mn Mn28 1 0.00000000 0.93099802 0.75000000 1.0 Mn Mn29 1 0.50000000 0.56900198 0.25000000 1.0 Mn Mn30 1 0.00000000 0.06900198 0.25000000 1.0 Mn Mn31 1 0.50000000 0.43099802 0.75000000 1.0 N N32 1 0.12604861 0.76230959 0.79039441 1.0 N N33 1 0.37395139 0.73769041 0.29039441 1.0 N N34 1 0.62604861 0.73769041 0.20960559 1.0 N N35 1 0.87395139 0.76230959 0.70960559 1.0 N N36 1 0.87395139 0.23769041 0.20960559 1.0 N N37 1 0.62604861 0.26230959 0.70960559 1.0 N N38 1 0.37395139 0.26230959 0.79039441 1.0 N N39 1 0.12604861 0.23769041 0.29039441 1.0 N N40 1 0.16618445 0.59054234 0.50251324 1.0 N N41 1 0.33381555 0.90945766 0.00251324 1.0 N N42 1 0.66618445 0.90945766 0.49748676 1.0 N N43 1 0.83381555 0.59054234 0.99748676 1.0 N N44 1 0.83381555 0.40945766 0.49748676 1.0 N N45 1 0.66618445 0.09054234 0.99748676 1.0 N N46 1 0.33381555 0.09054234 0.50251324 1.0 N N47 1 0.16618445 0.40945766 0.00251324 1.0 N N48 1 0.45442963 0.59779556 0.64308732 1.0 N N49 1 0.04557037 0.90220444 0.14308732 1.0 N N50 1 0.95442963 0.90220444 0.35691268 1.0 N N51 1 0.54557037 0.59779556 0.85691268 1.0 N N52 1 0.54557037 0.40220444 0.35691268 1.0 N N53 1 0.95442963 0.09779556 0.85691268 1.0 N N54 1 0.04557037 0.09779556 0.64308732 1.0 N N55 1 0.45442963 0.40220444 0.14308732 1.0