# generated using pymatgen data_Ba(MoN2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.20411500 _cell_length_b 11.20411500 _cell_length_c 11.20411500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(MoN2)2 _chemical_formula_sum 'Ba12 Mo24 N48' _cell_volume 1406.47712583 _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 Ba Ba0 1 0.50000000 0.50000000 0.00000000 1.0 Ba Ba1 1 0.50000000 0.00000000 0.50000000 1.0 Ba Ba2 1 0.00000000 0.50000000 0.50000000 1.0 Ba Ba3 1 0.00000000 0.00000000 0.00000000 1.0 Ba Ba4 1 0.12933000 0.87067000 0.37067000 1.0 Ba Ba5 1 0.87067000 0.37067000 0.12933000 1.0 Ba Ba6 1 0.37067000 0.12933000 0.87067000 1.0 Ba Ba7 1 0.62933000 0.62933000 0.62933000 1.0 Ba Ba8 1 0.87067000 0.12933000 0.62933000 1.0 Ba Ba9 1 0.12933000 0.62933000 0.87067000 1.0 Ba Ba10 1 0.62933000 0.87067000 0.12933000 1.0 Ba Ba11 1 0.37067000 0.37067000 0.37067000 1.0 Mo Mo12 1 0.39600100 0.69429100 0.34765700 1.0 Mo Mo13 1 0.60399900 0.19429100 0.15234300 1.0 Mo Mo14 1 0.10399900 0.30570900 0.84765700 1.0 Mo Mo15 1 0.89600100 0.80570900 0.65234300 1.0 Mo Mo16 1 0.34765700 0.39600100 0.69429100 1.0 Mo Mo17 1 0.15234300 0.60399900 0.19429100 1.0 Mo Mo18 1 0.84765700 0.10399900 0.30570900 1.0 Mo Mo19 1 0.65234300 0.89600100 0.80570900 1.0 Mo Mo20 1 0.69429100 0.34765700 0.39600100 1.0 Mo Mo21 1 0.19429100 0.15234300 0.60399900 1.0 Mo Mo22 1 0.30570900 0.84765700 0.10399900 1.0 Mo Mo23 1 0.80570900 0.65234300 0.89600100 1.0 Mo Mo24 1 0.60399900 0.30570900 0.65234300 1.0 Mo Mo25 1 0.39600100 0.80570900 0.84765700 1.0 Mo Mo26 1 0.89600100 0.69429100 0.15234300 1.0 Mo Mo27 1 0.10399900 0.19429100 0.34765700 1.0 Mo Mo28 1 0.65234300 0.60399900 0.30570900 1.0 Mo Mo29 1 0.84765700 0.39600100 0.80570900 1.0 Mo Mo30 1 0.15234300 0.89600100 0.69429100 1.0 Mo Mo31 1 0.34765700 0.10399900 0.19429100 1.0 Mo Mo32 1 0.30570900 0.65234300 0.60399900 1.0 Mo Mo33 1 0.80570900 0.84765700 0.39600100 1.0 Mo Mo34 1 0.69429100 0.15234300 0.89600100 1.0 Mo Mo35 1 0.19429100 0.34765700 0.10399900 1.0 N N36 1 0.37778400 0.83836900 0.25800500 1.0 N N37 1 0.62221600 0.33836900 0.24199500 1.0 N N38 1 0.12221600 0.16163100 0.75800500 1.0 N N39 1 0.87778400 0.66163100 0.74199500 1.0 N N40 1 0.25800500 0.37778400 0.83836900 1.0 N N41 1 0.24199500 0.62221600 0.33836900 1.0 N N42 1 0.75800500 0.12221600 0.16163100 1.0 N N43 1 0.74199500 0.87778400 0.66163100 1.0 N N44 1 0.83836900 0.25800500 0.37778400 1.0 N N45 1 0.33836900 0.24199500 0.62221600 1.0 N N46 1 0.16163100 0.75800500 0.12221600 1.0 N N47 1 0.66163100 0.74199500 0.87778400 1.0 N N48 1 0.62221600 0.16163100 0.74199500 1.0 N N49 1 0.37778400 0.66163100 0.75800500 1.0 N N50 1 0.87778400 0.83836900 0.24199500 1.0 N N51 1 0.12221600 0.33836900 0.25800500 1.0 N N52 1 0.74199500 0.62221600 0.16163100 1.0 N N53 1 0.75800500 0.37778400 0.66163100 1.0 N N54 1 0.24199500 0.87778400 0.83836900 1.0 N N55 1 0.25800500 0.12221600 0.33836900 1.0 N N56 1 0.16163100 0.74199500 0.62221600 1.0 N N57 1 0.66163100 0.75800500 0.37778400 1.0 N N58 1 0.83836900 0.24199500 0.87778400 1.0 N N59 1 0.33836900 0.25800500 0.12221600 1.0 N N60 1 0.42842800 0.73274800 0.51074000 1.0 N N61 1 0.57157200 0.23274800 0.98926000 1.0 N N62 1 0.07157200 0.26725200 0.01074000 1.0 N N63 1 0.92842800 0.76725200 0.48926000 1.0 N N64 1 0.51074000 0.42842800 0.73274800 1.0 N N65 1 0.98926000 0.57157200 0.23274800 1.0 N N66 1 0.01074000 0.07157200 0.26725200 1.0 N N67 1 0.48926000 0.92842800 0.76725200 1.0 N N68 1 0.73274800 0.51074000 0.42842800 1.0 N N69 1 0.23274800 0.98926000 0.57157200 1.0 N N70 1 0.26725200 0.01074000 0.07157200 1.0 N N71 1 0.76725200 0.48926000 0.92842800 1.0 N N72 1 0.57157200 0.26725200 0.48926000 1.0 N N73 1 0.42842800 0.76725200 0.01074000 1.0 N N74 1 0.92842800 0.73274800 0.98926000 1.0 N N75 1 0.07157200 0.23274800 0.51074000 1.0 N N76 1 0.48926000 0.57157200 0.26725200 1.0 N N77 1 0.01074000 0.42842800 0.76725200 1.0 N N78 1 0.98926000 0.92842800 0.73274800 1.0 N N79 1 0.51074000 0.07157200 0.23274800 1.0 N N80 1 0.26725200 0.48926000 0.57157200 1.0 N N81 1 0.76725200 0.01074000 0.42842800 1.0 N N82 1 0.73274800 0.98926000 0.92842800 1.0 N N83 1 0.23274800 0.51074000 0.07157200 1.0