# generated using pymatgen data_Ce6S4BrN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98287600 _cell_length_b 11.39943100 _cell_length_c 27.14547000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce6S4BrN3 _chemical_formula_sum 'Ce24 S16 Br4 N12' _cell_volume 1232.47274848 _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 Ce Ce0 1 0.75000000 0.25394500 0.82744200 1.0 Ce Ce1 1 0.75000000 0.75544900 0.93540800 1.0 Ce Ce2 1 0.75000000 0.10223600 0.96403700 1.0 Ce Ce3 1 0.25000000 0.87305800 0.78256600 1.0 Ce Ce4 1 0.75000000 0.55861300 0.80864900 1.0 Ce Ce5 1 0.75000000 0.05861300 0.69135100 1.0 Ce Ce6 1 0.25000000 0.94138700 0.30864900 1.0 Ce Ce7 1 0.25000000 0.24455100 0.06459200 1.0 Ce Ce8 1 0.75000000 0.05673600 0.42251200 1.0 Ce Ce9 1 0.25000000 0.94326400 0.57748800 1.0 Ce Ce10 1 0.75000000 0.55673600 0.07748800 1.0 Ce Ce11 1 0.25000000 0.39776400 0.46403700 1.0 Ce Ce12 1 0.25000000 0.89776400 0.03596300 1.0 Ce Ce13 1 0.25000000 0.44326400 0.92251200 1.0 Ce Ce14 1 0.25000000 0.44138700 0.19135100 1.0 Ce Ce15 1 0.75000000 0.12694200 0.21743400 1.0 Ce Ce16 1 0.75000000 0.75394500 0.67255800 1.0 Ce Ce17 1 0.25000000 0.74605500 0.17255800 1.0 Ce Ce18 1 0.25000000 0.74455100 0.43540800 1.0 Ce Ce19 1 0.75000000 0.60223600 0.53596300 1.0 Ce Ce20 1 0.75000000 0.62694200 0.28256600 1.0 Ce Ce21 1 0.25000000 0.37305800 0.71743400 1.0 Ce Ce22 1 0.75000000 0.25544900 0.56459200 1.0 Ce Ce23 1 0.25000000 0.24605500 0.32744200 1.0 S S24 1 0.75000000 0.31408000 0.13622700 1.0 S S25 1 0.75000000 0.29517100 0.39851700 1.0 S S26 1 0.25000000 0.13655300 0.76421900 1.0 S S27 1 0.75000000 0.85412800 0.49660700 1.0 S S28 1 0.25000000 0.20482900 0.89851700 1.0 S S29 1 0.25000000 0.64587200 0.99660700 1.0 S S30 1 0.25000000 0.68592000 0.86377300 1.0 S S31 1 0.25000000 0.70482900 0.60148300 1.0 S S32 1 0.75000000 0.86344700 0.23578100 1.0 S S33 1 0.75000000 0.35412800 0.00339300 1.0 S S34 1 0.25000000 0.14587200 0.50339300 1.0 S S35 1 0.25000000 0.18592000 0.63622700 1.0 S S36 1 0.25000000 0.63655300 0.73578100 1.0 S S37 1 0.75000000 0.81408000 0.36377300 1.0 S S38 1 0.75000000 0.79517100 0.10148300 1.0 S S39 1 0.75000000 0.36344700 0.26421900 1.0 Br Br40 1 0.25000000 0.03716000 0.13741900 1.0 Br Br41 1 0.25000000 0.53716000 0.36258100 1.0 Br Br42 1 0.75000000 0.46284000 0.63741900 1.0 Br Br43 1 0.75000000 0.96284000 0.86258100 1.0 N N44 1 0.75000000 0.93461000 0.62578800 1.0 N N45 1 0.25000000 0.06539000 0.37421200 1.0 N N46 1 0.25000000 0.56539000 0.12578800 1.0 N N47 1 0.75000000 0.40526600 0.51315600 1.0 N N48 1 0.25000000 0.61288600 0.23724100 1.0 N N49 1 0.75000000 0.43461000 0.87421200 1.0 N N50 1 0.75000000 0.38711400 0.76275900 1.0 N N51 1 0.75000000 0.90526600 0.98684400 1.0 N N52 1 0.25000000 0.59473400 0.48684400 1.0 N N53 1 0.25000000 0.11288600 0.26275900 1.0 N N54 1 0.25000000 0.09473400 0.01315600 1.0 N N55 1 0.75000000 0.88711400 0.73724100 1.0