# generated using pymatgen data_Zr2Cl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 18.87140296 _cell_length_b 18.87140272 _cell_length_c 18.87140312 _cell_angle_alpha 109.47122108 _cell_angle_beta 109.47122081 _cell_angle_gamma 109.47122072 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Cl5 _chemical_formula_sum 'Zr48 Cl120' _cell_volume 5173.57403386 _cell_formula_units_Z 24 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 0.97267731 0.95314039 0.85547159 1.0 Zr Zr1 1 0.88279428 0.02732269 0.48046308 1.0 Zr Zr2 1 0.09766880 0.45314039 0.48046308 1.0 Zr Zr3 1 0.40233120 0.01953692 0.04685961 1.0 Zr Zr4 1 0.35547159 0.45314039 0.47267731 1.0 Zr Zr5 1 0.47267731 0.35547159 0.45314039 1.0 Zr Zr6 1 0.85547159 0.38279428 0.90233120 1.0 Zr Zr7 1 0.61720572 0.01953692 0.47267731 1.0 Zr Zr8 1 0.04685961 0.40233120 0.01953692 1.0 Zr Zr9 1 0.02732269 0.04685961 0.14452841 1.0 Zr Zr10 1 0.64452841 0.59766880 0.11720572 1.0 Zr Zr11 1 0.95314039 0.85547159 0.97267731 1.0 Zr Zr12 1 0.14452841 0.61720572 0.09766880 1.0 Zr Zr13 1 0.54685961 0.52732269 0.64452841 1.0 Zr Zr14 1 0.64452841 0.54685961 0.52732269 1.0 Zr Zr15 1 0.35547159 0.40233120 0.88279428 1.0 Zr Zr16 1 0.48046308 0.88279428 0.02732269 1.0 Zr Zr17 1 0.01953692 0.04685961 0.40233120 1.0 Zr Zr18 1 0.88279428 0.35547159 0.40233120 1.0 Zr Zr19 1 0.61720572 0.09766880 0.14452841 1.0 Zr Zr20 1 0.51953692 0.11720572 0.97267731 1.0 Zr Zr21 1 0.45314039 0.48046308 0.09766880 1.0 Zr Zr22 1 0.45314039 0.47267731 0.35547159 1.0 Zr Zr23 1 0.98046308 0.52732269 0.38279428 1.0 Zr Zr24 1 0.97267731 0.51953692 0.11720572 1.0 Zr Zr25 1 0.98046308 0.95314039 0.59766880 1.0 Zr Zr26 1 0.01953692 0.47267731 0.61720572 1.0 Zr Zr27 1 0.90233120 0.54685961 0.51953692 1.0 Zr Zr28 1 0.40233120 0.88279428 0.35547159 1.0 Zr Zr29 1 0.59766880 0.11720572 0.64452841 1.0 Zr Zr30 1 0.11720572 0.64452841 0.59766880 1.0 Zr Zr31 1 0.04685961 0.14452841 0.02732269 1.0 Zr Zr32 1 0.47267731 0.61720572 0.01953692 1.0 Zr Zr33 1 0.59766880 0.98046308 0.95314039 1.0 Zr Zr34 1 0.85547159 0.97267731 0.95314039 1.0 Zr Zr35 1 0.90233120 0.85547159 0.38279428 1.0 Zr Zr36 1 0.95314039 0.59766880 0.98046308 1.0 Zr Zr37 1 0.52732269 0.38279428 0.98046308 1.0 Zr Zr38 1 0.52732269 0.64452841 0.54685961 1.0 Zr Zr39 1 0.09766880 0.14452841 0.61720572 1.0 Zr Zr40 1 0.38279428 0.98046308 0.52732269 1.0 Zr Zr41 1 0.11720572 0.97267731 0.51953692 1.0 Zr Zr42 1 0.51953692 0.90233120 0.54685961 1.0 Zr Zr43 1 0.38279428 0.90233120 0.85547159 1.0 Zr Zr44 1 0.54685961 0.51953692 0.90233120 1.0 Zr Zr45 1 0.14452841 0.02732269 0.04685961 1.0 Zr Zr46 1 0.48046308 0.09766880 0.45314039 1.0 Zr Zr47 1 0.02732269 0.48046308 0.88279428 1.0 Cl Cl48 1 0.31628498 0.52142214 0.89520291 1.0 Cl Cl49 1 0.64140936 0.23061626 0.12745987 1.0 Cl Cl50 1 0.26938374 0.85859064 0.37254013 1.0 Cl Cl51 1 0.47857786 0.87378077 0.79486284 1.0 Cl Cl52 1 0.89684361 0.12745987 0.98605051 1.0 Cl Cl53 1 0.64140936 0.91079310 0.51394949 1.0 Cl Cl54 1 0.14140936 0.62745987 0.73061626 1.0 Cl Cl55 1 0.51394949 0.37254013 0.60315639 1.0 Cl Cl56 1 0.10706085 0.30353042 0.05353042 1.0 Cl Cl57 1 0.62621923 0.10479709 0.92108207 1.0 Cl Cl58 1 0.85859064 0.37254013 0.26938374 1.0 Cl Cl59 1 0.31628498 0.29486284 0.42108207 1.0 Cl Cl60 1 0.94646958 0.89293915 0.69646958 1.0 Cl Cl61 1 0.79486284 0.47857786 0.87378077 1.0 Cl Cl62 1 0.75000000 0.19646958 0.30353042 1.0 Cl Cl63 1 0.62745987 0.39684361 0.48605051 1.0 Cl Cl64 1 0.39293915 0.44646958 0.19646958 1.0 Cl Cl65 1 0.70513716 0.57891793 0.68371502 1.0 Cl Cl66 1 0.73061626 0.08920690 0.10315639 1.0 Cl Cl67 1 0.98605051 0.89684361 0.12745987 1.0 Cl Cl68 1 0.87254013 0.35859064 0.76938374 1.0 Cl Cl69 1 0.89684361 0.26938374 0.91079310 1.0 Cl Cl70 1 0.37254013 0.26938374 0.85859064 1.0 Cl Cl71 1 0.87378077 0.79486284 0.47857786 1.0 Cl Cl72 1 0.41079310 0.14140936 0.01394949 1.0 Cl Cl73 1 0.79486284 0.81628498 0.92108207 1.0 Cl Cl74 1 0.07891793 0.37378077 0.89520291 1.0 Cl Cl75 1 0.23061626 0.12745987 0.64140936 1.0 Cl Cl76 1 0.68371502 0.70513716 0.57891793 1.0 Cl Cl77 1 0.42108207 0.31628498 0.29486284 1.0 Cl Cl78 1 0.05353042 0.44646958 0.75000000 1.0 Cl Cl79 1 0.75000000 0.05353042 0.44646958 1.0 Cl Cl80 1 0.60479709 0.97857786 0.18371502 1.0 Cl Cl81 1 0.51394949 0.64140936 0.91079310 1.0 Cl Cl82 1 0.44646958 0.19646958 0.39293915 1.0 Cl Cl83 1 0.12621923 0.20513716 0.52142214 1.0 Cl Cl84 1 0.19646958 0.30353042 0.75000000 1.0 Cl Cl85 1 0.19646958 0.39293915 0.44646958 1.0 Cl Cl86 1 0.69646958 0.94646958 0.89293915 1.0 Cl Cl87 1 0.12621923 0.42108207 0.60479709 1.0 Cl Cl88 1 0.91079310 0.89684361 0.26938374 1.0 Cl Cl89 1 0.01394949 0.10315639 0.87254013 1.0 Cl Cl90 1 0.89293915 0.69646958 0.94646958 1.0 Cl Cl91 1 0.47857786 0.10479709 0.68371502 1.0 Cl Cl92 1 0.07891793 0.20513716 0.18371502 1.0 Cl Cl93 1 0.89520291 0.07891793 0.37378077 1.0 Cl Cl94 1 0.39684361 0.48605051 0.62745987 1.0 Cl Cl95 1 0.57891793 0.68371502 0.70513716 1.0 Cl Cl96 1 0.23061626 0.60315639 0.58920690 1.0 Cl Cl97 1 0.02142214 0.81628498 0.39520291 1.0 Cl Cl98 1 0.55353042 0.25000000 0.94646958 1.0 Cl Cl99 1 0.81628498 0.39520291 0.02142214 1.0 Cl Cl100 1 0.35859064 0.76938374 0.87254013 1.0 Cl Cl101 1 0.92108207 0.62621923 0.10479709 1.0 Cl Cl102 1 0.60479709 0.12621923 0.42108207 1.0 Cl Cl103 1 0.10315639 0.87254013 0.01394949 1.0 Cl Cl104 1 0.48605051 0.62745987 0.39684361 1.0 Cl Cl105 1 0.60315639 0.51394949 0.37254013 1.0 Cl Cl106 1 0.80353042 0.69646958 0.25000000 1.0 Cl Cl107 1 0.29486284 0.42108207 0.31628498 1.0 Cl Cl108 1 0.60315639 0.58920690 0.23061626 1.0 Cl Cl109 1 0.37378077 0.89520291 0.07891793 1.0 Cl Cl110 1 0.35859064 0.08920690 0.48605051 1.0 Cl Cl111 1 0.70513716 0.62621923 0.02142214 1.0 Cl Cl112 1 0.52142214 0.89520291 0.31628498 1.0 Cl Cl113 1 0.02142214 0.70513716 0.62621923 1.0 Cl Cl114 1 0.29486284 0.37378077 0.97857786 1.0 Cl Cl115 1 0.37378077 0.97857786 0.29486284 1.0 Cl Cl116 1 0.85859064 0.98605051 0.58920690 1.0 Cl Cl117 1 0.01394949 0.41079310 0.14140936 1.0 Cl Cl118 1 0.58920690 0.23061626 0.60315639 1.0 Cl Cl119 1 0.81628498 0.92108207 0.79486284 1.0 Cl Cl120 1 0.20513716 0.52142214 0.12621923 1.0 Cl Cl121 1 0.10479709 0.68371502 0.47857786 1.0 Cl Cl122 1 0.30353042 0.75000000 0.19646958 1.0 Cl Cl123 1 0.58920690 0.85859064 0.98605051 1.0 Cl Cl124 1 0.76938374 0.39684361 0.41079310 1.0 Cl Cl125 1 0.08920690 0.10315639 0.73061626 1.0 Cl Cl126 1 0.91079310 0.51394949 0.64140936 1.0 Cl Cl127 1 0.62745987 0.73061626 0.14140936 1.0 Cl Cl128 1 0.92108207 0.79486284 0.81628498 1.0 Cl Cl129 1 0.69646958 0.25000000 0.80353042 1.0 Cl Cl130 1 0.18371502 0.07891793 0.20513716 1.0 Cl Cl131 1 0.97857786 0.18371502 0.60479709 1.0 Cl Cl132 1 0.25000000 0.80353042 0.69646958 1.0 Cl Cl133 1 0.12745987 0.98605051 0.89684361 1.0 Cl Cl134 1 0.87378077 0.57891793 0.39520291 1.0 Cl Cl135 1 0.18371502 0.60479709 0.97857786 1.0 Cl Cl136 1 0.08920690 0.48605051 0.35859064 1.0 Cl Cl137 1 0.80353042 0.60706085 0.55353042 1.0 Cl Cl138 1 0.97857786 0.29486284 0.37378077 1.0 Cl Cl139 1 0.98605051 0.58920690 0.85859064 1.0 Cl Cl140 1 0.52142214 0.12621923 0.20513716 1.0 Cl Cl141 1 0.12745987 0.64140936 0.23061626 1.0 Cl Cl142 1 0.57891793 0.39520291 0.87378077 1.0 Cl Cl143 1 0.55353042 0.80353042 0.60706085 1.0 Cl Cl144 1 0.10479709 0.92108207 0.62621923 1.0 Cl Cl145 1 0.89520291 0.31628498 0.52142214 1.0 Cl Cl146 1 0.44646958 0.75000000 0.05353042 1.0 Cl Cl147 1 0.20513716 0.18371502 0.07891793 1.0 Cl Cl148 1 0.62621923 0.02142214 0.70513716 1.0 Cl Cl149 1 0.26938374 0.91079310 0.89684361 1.0 Cl Cl150 1 0.14140936 0.01394949 0.41079310 1.0 Cl Cl151 1 0.87254013 0.01394949 0.10315639 1.0 Cl Cl152 1 0.39520291 0.87378077 0.57891793 1.0 Cl Cl153 1 0.42108207 0.60479709 0.12621923 1.0 Cl Cl154 1 0.05353042 0.10706085 0.30353042 1.0 Cl Cl155 1 0.48605051 0.35859064 0.08920690 1.0 Cl Cl156 1 0.76938374 0.87254013 0.35859064 1.0 Cl Cl157 1 0.10315639 0.73061626 0.08920690 1.0 Cl Cl158 1 0.73061626 0.14140936 0.62745987 1.0 Cl Cl159 1 0.39520291 0.02142214 0.81628498 1.0 Cl Cl160 1 0.37254013 0.60315639 0.51394949 1.0 Cl Cl161 1 0.68371502 0.47857786 0.10479709 1.0 Cl Cl162 1 0.60706085 0.55353042 0.80353042 1.0 Cl Cl163 1 0.41079310 0.76938374 0.39684361 1.0 Cl Cl164 1 0.94646958 0.55353042 0.25000000 1.0 Cl Cl165 1 0.30353042 0.05353042 0.10706085 1.0 Cl Cl166 1 0.25000000 0.94646958 0.55353042 1.0 Cl Cl167 1 0.39684361 0.41079310 0.76938374 1.0