# generated using pymatgen data_Ce3Br6N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.16013337 _cell_length_b 11.82819154 _cell_length_c 17.11194621 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3Br6N _chemical_formula_sum 'Ce24 Br48 N8' _cell_volume 2258.84868626 _cell_formula_units_Z 8 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 Ce Ce0 1 0.65251957 0.46179051 0.32800574 1.0 Ce Ce1 1 0.34748043 0.53820949 0.67199426 1.0 Ce Ce2 1 0.48962153 0.72140898 0.05018431 1.0 Ce Ce3 1 0.51037847 0.27859102 0.94981569 1.0 Ce Ce4 1 0.15251957 0.03820949 0.67199426 1.0 Ce Ce5 1 0.84748043 0.53820949 0.82800574 1.0 Ce Ce6 1 0.98962153 0.77859102 0.94981569 1.0 Ce Ce7 1 0.86529911 0.52045979 0.05874407 1.0 Ce Ce8 1 0.36529911 0.52045979 0.44125593 1.0 Ce Ce9 1 0.63470089 0.02045979 0.05874407 1.0 Ce Ce10 1 0.48962153 0.77859102 0.55018431 1.0 Ce Ce11 1 0.63470089 0.47954021 0.55874407 1.0 Ce Ce12 1 0.65251957 0.03820949 0.82800574 1.0 Ce Ce13 1 0.98962153 0.72140898 0.44981569 1.0 Ce Ce14 1 0.86529911 0.97954021 0.55874407 1.0 Ce Ce15 1 0.15251957 0.46179051 0.17199426 1.0 Ce Ce16 1 0.13470089 0.47954021 0.94125593 1.0 Ce Ce17 1 0.36529911 0.97954021 0.94125593 1.0 Ce Ce18 1 0.51037847 0.22140898 0.44981569 1.0 Ce Ce19 1 0.01037847 0.27859102 0.55018431 1.0 Ce Ce20 1 0.84748043 0.96179051 0.32800574 1.0 Ce Ce21 1 0.01037847 0.22140898 0.05018431 1.0 Ce Ce22 1 0.13470089 0.02045979 0.44125593 1.0 Ce Ce23 1 0.34748043 0.96179051 0.17199426 1.0 Br Br24 1 0.36788921 0.06249937 0.33836027 1.0 Br Br25 1 0.13211079 0.93750063 0.83836027 1.0 Br Br26 1 0.83504976 0.78622590 0.80993514 1.0 Br Br27 1 0.36788921 0.43750063 0.83836027 1.0 Br Br28 1 0.64116421 0.53143485 0.94552209 1.0 Br Br29 1 0.60437822 0.91410585 0.22532016 1.0 Br Br30 1 0.75566035 0.71510696 0.54579130 1.0 Br Br31 1 0.24433965 0.28489304 0.45420870 1.0 Br Br32 1 0.39562178 0.08589415 0.77467984 1.0 Br Br33 1 0.46772262 0.31417113 0.62507884 1.0 Br Br34 1 0.60437822 0.58589415 0.72532016 1.0 Br Br35 1 0.03227738 0.81417113 0.62507884 1.0 Br Br36 1 0.24433965 0.21510696 0.95420870 1.0 Br Br37 1 0.35883579 0.46856515 0.05447791 1.0 Br Br38 1 0.74433965 0.21510696 0.54579130 1.0 Br Br39 1 0.63211079 0.93750063 0.66163973 1.0 Br Br40 1 0.96772262 0.18582887 0.37492116 1.0 Br Br41 1 0.63211079 0.56249937 0.16163973 1.0 Br Br42 1 0.85883579 0.46856515 0.44552209 1.0 Br Br43 1 0.25566035 0.78489304 0.45420870 1.0 Br Br44 1 0.86788921 0.06249937 0.16163973 1.0 Br Br45 1 0.16495024 0.21377410 0.19006486 1.0 Br Br46 1 0.13211079 0.56249937 0.33836027 1.0 Br Br47 1 0.14116421 0.53143485 0.55447791 1.0 Br Br48 1 0.14116421 0.96856515 0.05447791 1.0 Br Br49 1 0.53227738 0.68582887 0.37492116 1.0 Br Br50 1 0.74433965 0.28489304 0.04579130 1.0 Br Br51 1 0.85883579 0.03143485 0.94552209 1.0 Br Br52 1 0.66495024 0.28622590 0.80993514 1.0 Br Br53 1 0.83504976 0.71377410 0.30993514 1.0 Br Br54 1 0.10437822 0.58589415 0.77467984 1.0 Br Br55 1 0.35883579 0.03143485 0.55447791 1.0 Br Br56 1 0.46772262 0.18582887 0.12507884 1.0 Br Br57 1 0.66495024 0.21377410 0.30993514 1.0 Br Br58 1 0.39562178 0.41410585 0.27467984 1.0 Br Br59 1 0.89562178 0.08589415 0.72532016 1.0 Br Br60 1 0.75566035 0.78489304 0.04579130 1.0 Br Br61 1 0.33504976 0.71377410 0.19006486 1.0 Br Br62 1 0.53227738 0.81417113 0.87492116 1.0 Br Br63 1 0.33504976 0.78622590 0.69006486 1.0 Br Br64 1 0.64116421 0.96856515 0.44552209 1.0 Br Br65 1 0.16495024 0.28622590 0.69006486 1.0 Br Br66 1 0.03227738 0.68582887 0.12507884 1.0 Br Br67 1 0.89562178 0.41410585 0.22532016 1.0 Br Br68 1 0.10437822 0.91410585 0.27467984 1.0 Br Br69 1 0.96772262 0.31417113 0.87492116 1.0 Br Br70 1 0.25566035 0.71510696 0.95420870 1.0 Br Br71 1 0.86788921 0.43750063 0.66163973 1.0 N N72 1 0.45100920 0.58951913 0.55909048 1.0 N N73 1 0.54899080 0.08951913 0.94090952 1.0 N N74 1 0.95100920 0.91048087 0.44090952 1.0 N N75 1 0.45100920 0.91048087 0.05909048 1.0 N N76 1 0.04899080 0.41048087 0.05909048 1.0 N N77 1 0.95100920 0.58951913 0.94090952 1.0 N N78 1 0.54899080 0.41048087 0.44090952 1.0 N N79 1 0.04899080 0.08951913 0.55909048 1.0