# generated using pymatgen data_Zr3(Bi5Br9)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.90928340 _cell_length_b 14.90928340 _cell_length_c 11.65688400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999732 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3(Bi5Br9)2 _chemical_formula_sum 'Zr6 Bi20 Br36' _cell_volume 2244.01966273 _cell_formula_units_Z 2 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 Zr Zr0 1 0.23047400 0.89491700 0.24283800 1.0 Zr Zr1 1 0.10508300 0.33555600 0.24283800 1.0 Zr Zr2 1 0.33555600 0.23047400 0.74283800 1.0 Zr Zr3 1 0.66444400 0.76952600 0.24283800 1.0 Zr Zr4 1 0.89491700 0.66444400 0.74283800 1.0 Zr Zr5 1 0.76952600 0.10508300 0.74283800 1.0 Bi Bi6 1 0.12471400 0.52497100 0.74528700 1.0 Bi Bi7 1 0.23978400 0.71495700 0.56990900 1.0 Bi Bi8 1 0.23643500 0.71226500 0.91350300 1.0 Bi Bi9 1 0.40025700 0.87528600 0.74528700 1.0 Bi Bi10 1 0.28773500 0.52416900 0.91350300 1.0 Bi Bi11 1 0.28504300 0.52482700 0.56990900 1.0 Bi Bi12 1 0.47517300 0.76021600 0.56990900 1.0 Bi Bi13 1 0.47583100 0.76356500 0.91350300 1.0 Bi Bi14 1 0.47502900 0.59974300 0.74528700 1.0 Bi Bi15 1 0.52497100 0.40025700 0.24528700 1.0 Bi Bi16 1 0.52482700 0.23978400 0.06990900 1.0 Bi Bi17 1 0.52416900 0.23643500 0.41350300 1.0 Bi Bi18 1 0.71226500 0.47583100 0.41350300 1.0 Bi Bi19 1 0.71495700 0.47517300 0.06990900 1.0 Bi Bi20 1 0.00000000 0.00000000 0.38737100 1.0 Bi Bi21 1 0.00000000 0.00000000 0.88737100 1.0 Bi Bi22 1 0.59974300 0.12471400 0.24528700 1.0 Bi Bi23 1 0.76021600 0.28504300 0.06990900 1.0 Bi Bi24 1 0.76356500 0.28773500 0.41350300 1.0 Bi Bi25 1 0.87528600 0.47502900 0.24528700 1.0 Br Br26 1 0.08052100 0.86178200 0.40352300 1.0 Br Br27 1 0.09228400 0.84049900 0.08793800 1.0 Br Br28 1 0.09245300 0.80626500 0.74169200 1.0 Br Br29 1 0.07086500 0.44692800 0.09051400 1.0 Br Br30 1 0.05953200 0.42474100 0.42268400 1.0 Br Br31 1 0.18210800 0.70192600 0.28145400 1.0 Br Br32 1 0.36520900 0.94046800 0.42268400 1.0 Br Br33 1 0.37606300 0.92913500 0.09051400 1.0 Br Br34 1 0.15950100 0.25178500 0.08793800 1.0 Br Br35 1 0.13821800 0.21873800 0.40352300 1.0 Br Br36 1 0.19373500 0.28618800 0.74169200 1.0 Br Br37 1 0.29807400 0.48018200 0.28145400 1.0 Br Br38 1 0.51981800 0.81789200 0.28145400 1.0 Br Br39 1 0.25178500 0.09228400 0.58793800 1.0 Br Br40 1 0.21873800 0.08052100 0.90352300 1.0 Br Br41 1 0.28618800 0.09245300 0.24169200 1.0 Br Br42 1 0.44692800 0.37606300 0.59051400 1.0 Br Br43 1 0.42474100 0.36520900 0.92268400 1.0 Br Br44 1 0.55307200 0.62393700 0.09051400 1.0 Br Br45 1 0.57525900 0.63479100 0.42268400 1.0 Br Br46 1 0.71381200 0.90754700 0.74169200 1.0 Br Br47 1 0.74821500 0.90771600 0.08793800 1.0 Br Br48 1 0.78126200 0.91947900 0.40352300 1.0 Br Br49 1 0.48018200 0.18210800 0.78145400 1.0 Br Br50 1 0.70192600 0.51981800 0.78145400 1.0 Br Br51 1 0.80626500 0.71381200 0.24169200 1.0 Br Br52 1 0.84049900 0.74821500 0.58793800 1.0 Br Br53 1 0.86178200 0.78126200 0.90352300 1.0 Br Br54 1 0.63479100 0.05953200 0.92268400 1.0 Br Br55 1 0.62393700 0.07086500 0.59051400 1.0 Br Br56 1 0.81789200 0.29807400 0.78145400 1.0 Br Br57 1 0.92913500 0.55307200 0.59051400 1.0 Br Br58 1 0.94046800 0.57525900 0.92268400 1.0 Br Br59 1 0.90754700 0.19373500 0.24169200 1.0 Br Br60 1 0.91947900 0.13821800 0.90352300 1.0 Br Br61 1 0.90771600 0.15950100 0.58793800 1.0