# generated using pymatgen data_Ni6Se5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86156300 _cell_length_b 11.81228500 _cell_length_c 17.01272100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni6Se5 _chemical_formula_sum 'Ni48 Se40' _cell_volume 1378.89358736 _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 Ni Ni0 1 0.12715300 0.65347800 0.00418100 1.0 Ni Ni1 1 0.61425600 0.45890500 0.92414400 1.0 Ni Ni2 1 0.86592400 0.96213100 0.07206000 1.0 Ni Ni3 1 0.37670400 0.28317500 0.88004300 1.0 Ni Ni4 1 0.37075800 0.72778700 0.62293700 1.0 Ni Ni5 1 0.13924800 0.19247200 0.77943700 1.0 Ni Ni6 1 0.36687100 0.04247400 0.56954900 1.0 Ni Ni7 1 0.37284700 0.15347800 0.00418100 1.0 Ni Ni8 1 0.13312900 0.54247400 0.56954900 1.0 Ni Ni9 1 0.36592400 0.96213100 0.92794000 1.0 Ni Ni10 1 0.61299100 0.35495900 0.50508800 1.0 Ni Ni11 1 0.37841600 0.32651300 0.27557700 1.0 Ni Ni12 1 0.63312900 0.54247400 0.43045100 1.0 Ni Ni13 1 0.36075200 0.69247200 0.77943700 1.0 Ni Ni14 1 0.87841600 0.32651300 0.72442300 1.0 Ni Ni15 1 0.12710700 0.99003600 0.72440800 1.0 Ni Ni16 1 0.88700900 0.85495900 0.50508800 1.0 Ni Ni17 1 0.62158400 0.82651300 0.72442300 1.0 Ni Ni18 1 0.10812600 0.55047200 0.42237700 1.0 Ni Ni19 1 0.89187400 0.05047200 0.57762300 1.0 Ni Ni20 1 0.12924200 0.22778700 0.62293700 1.0 Ni Ni21 1 0.39187400 0.05047200 0.42237700 1.0 Ni Ni22 1 0.10808700 0.18867500 0.22335200 1.0 Ni Ni23 1 0.89191300 0.68867500 0.77664800 1.0 Ni Ni24 1 0.63924800 0.19247200 0.22056300 1.0 Ni Ni25 1 0.37289300 0.49003600 0.72440800 1.0 Ni Ni26 1 0.38574400 0.95890500 0.07585600 1.0 Ni Ni27 1 0.86075200 0.69247200 0.22056300 1.0 Ni Ni28 1 0.12329600 0.78317500 0.88004300 1.0 Ni Ni29 1 0.60812600 0.55047200 0.57762300 1.0 Ni Ni30 1 0.88574400 0.95890500 0.92414400 1.0 Ni Ni31 1 0.62329600 0.78317500 0.11995700 1.0 Ni Ni32 1 0.13407600 0.46213100 0.92794000 1.0 Ni Ni33 1 0.87670400 0.28317500 0.11995700 1.0 Ni Ni34 1 0.62715300 0.65347800 0.99581900 1.0 Ni Ni35 1 0.11299100 0.35495900 0.49491200 1.0 Ni Ni36 1 0.87289300 0.49003600 0.27559200 1.0 Ni Ni37 1 0.87075800 0.72778700 0.37706300 1.0 Ni Ni38 1 0.60808700 0.18867500 0.77664800 1.0 Ni Ni39 1 0.63407600 0.46213100 0.07206000 1.0 Ni Ni40 1 0.11425600 0.45890500 0.07585600 1.0 Ni Ni41 1 0.62710700 0.99003600 0.27559200 1.0 Ni Ni42 1 0.38700900 0.85495900 0.49491200 1.0 Ni Ni43 1 0.12158400 0.82651300 0.27557700 1.0 Ni Ni44 1 0.62924200 0.22778700 0.37706300 1.0 Ni Ni45 1 0.86687100 0.04247400 0.43045100 1.0 Ni Ni46 1 0.39191300 0.68867500 0.22335200 1.0 Ni Ni47 1 0.87284700 0.15347800 0.99581900 1.0 Se Se48 1 0.11064300 0.38562400 0.20336700 1.0 Se Se49 1 0.12789400 0.62581300 0.69298300 1.0 Se Se50 1 0.87210600 0.12581300 0.30701700 1.0 Se Se51 1 0.87372100 0.13035500 0.70166600 1.0 Se Se52 1 0.62923500 0.11469300 0.09558200 1.0 Se Se53 1 0.62503900 0.15212400 0.50721800 1.0 Se Se54 1 0.61756200 0.10744600 0.90107200 1.0 Se Se55 1 0.63344400 0.90595200 0.59947900 1.0 Se Se56 1 0.37076500 0.61469300 0.90441800 1.0 Se Se57 1 0.37210600 0.12581300 0.69298300 1.0 Se Se58 1 0.13344400 0.90595200 0.40052100 1.0 Se Se59 1 0.11756200 0.10744600 0.09892800 1.0 Se Se60 1 0.62627900 0.63035500 0.70166600 1.0 Se Se61 1 0.35689800 0.38532800 0.59956200 1.0 Se Se62 1 0.12503900 0.15212400 0.49278200 1.0 Se Se63 1 0.36655600 0.40595200 0.40052100 1.0 Se Se64 1 0.62789400 0.62581300 0.30701700 1.0 Se Se65 1 0.88243800 0.60744600 0.90107200 1.0 Se Se66 1 0.61064300 0.38562400 0.79663300 1.0 Se Se67 1 0.87496100 0.65212400 0.50721800 1.0 Se Se68 1 0.38935700 0.88562400 0.20336700 1.0 Se Se69 1 0.63925400 0.38816100 0.19971300 1.0 Se Se70 1 0.86655600 0.40595200 0.59947900 1.0 Se Se71 1 0.86074600 0.88816100 0.19971300 1.0 Se Se72 1 0.14310200 0.88532800 0.59956200 1.0 Se Se73 1 0.37372100 0.13035500 0.29833400 1.0 Se Se74 1 0.12592800 0.85602800 0.00998700 1.0 Se Se75 1 0.85689800 0.38532800 0.40043800 1.0 Se Se76 1 0.87407200 0.35602800 0.99001300 1.0 Se Se77 1 0.62592800 0.85602800 0.99001300 1.0 Se Se78 1 0.12627900 0.63035500 0.29833400 1.0 Se Se79 1 0.36074600 0.88816100 0.80028700 1.0 Se Se80 1 0.37496100 0.65212400 0.49278200 1.0 Se Se81 1 0.12923500 0.11469300 0.90441800 1.0 Se Se82 1 0.88935700 0.88562400 0.79663300 1.0 Se Se83 1 0.38243800 0.60744600 0.09892800 1.0 Se Se84 1 0.87076500 0.61469300 0.09558200 1.0 Se Se85 1 0.13925400 0.38816100 0.80028700 1.0 Se Se86 1 0.37407200 0.35602800 0.00998700 1.0 Se Se87 1 0.64310200 0.88532800 0.40043800 1.0