# generated using pymatgen data_Ni3(P2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.00388300 _cell_length_b 10.26396500 _cell_length_c 12.59342000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni3(P2O7)2 _chemical_formula_sum 'Ni12 P16 O56' _cell_volume 1163.82770945 _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 Ni Ni0 1 0.24596100 0.62077000 0.75000000 1.0 Ni Ni1 1 0.24793200 0.11893700 0.01649100 1.0 Ni Ni2 1 0.24793200 0.11893700 0.48350900 1.0 Ni Ni3 1 0.25206800 0.61893700 0.51649100 1.0 Ni Ni4 1 0.25206800 0.61893700 0.98350900 1.0 Ni Ni5 1 0.25403900 0.12077000 0.25000000 1.0 Ni Ni6 1 0.74596100 0.87923000 0.75000000 1.0 Ni Ni7 1 0.74793200 0.38106300 0.01649100 1.0 Ni Ni8 1 0.74793200 0.38106300 0.48350900 1.0 Ni Ni9 1 0.75206800 0.88106300 0.51649100 1.0 Ni Ni10 1 0.75206800 0.88106300 0.98350900 1.0 Ni Ni11 1 0.75403900 0.37923000 0.25000000 1.0 P P12 1 0.07329900 0.36624700 0.62944400 1.0 P P13 1 0.07329900 0.36624700 0.87055600 1.0 P P14 1 0.08573100 0.88052000 0.63534100 1.0 P P15 1 0.08573100 0.88052000 0.86465900 1.0 P P16 1 0.41426900 0.38052000 0.36465900 1.0 P P17 1 0.41426900 0.38052000 0.13534100 1.0 P P18 1 0.42670100 0.86624700 0.12944400 1.0 P P19 1 0.42670100 0.86624700 0.37055600 1.0 P P20 1 0.57329900 0.13375300 0.87055600 1.0 P P21 1 0.57329900 0.13375300 0.62944400 1.0 P P22 1 0.58573100 0.61948000 0.86465900 1.0 P P23 1 0.58573100 0.61948000 0.63534100 1.0 P P24 1 0.91426900 0.11948000 0.13534100 1.0 P P25 1 0.91426900 0.11948000 0.36465900 1.0 P P26 1 0.92670100 0.63375300 0.12944400 1.0 P P27 1 0.92670100 0.63375300 0.37055600 1.0 O O28 1 0.04598700 0.31818700 0.75000000 1.0 O O29 1 0.07766000 0.60750800 0.41892800 1.0 O O30 1 0.07766000 0.60750800 0.08107200 1.0 O O31 1 0.08546300 0.12946000 0.13502500 1.0 O O32 1 0.08546300 0.12946000 0.36497500 1.0 O O33 1 0.13042400 0.94106700 0.75000000 1.0 O O34 1 0.14483600 0.96821400 0.55041000 1.0 O O35 1 0.14483600 0.96821400 0.94959000 1.0 O O36 1 0.15433800 0.25727700 0.57336500 1.0 O O37 1 0.15433800 0.25727700 0.92663500 1.0 O O38 1 0.15649000 0.74337700 0.63154700 1.0 O O39 1 0.15649000 0.74337700 0.86845300 1.0 O O40 1 0.16690200 0.49213100 0.63536000 1.0 O O41 1 0.16690200 0.49213100 0.86464000 1.0 O O42 1 0.33309800 0.99213100 0.13536000 1.0 O O43 1 0.33309800 0.99213100 0.36464000 1.0 O O44 1 0.34351000 0.24337700 0.13154700 1.0 O O45 1 0.34351000 0.24337700 0.36845300 1.0 O O46 1 0.34566200 0.75727700 0.07336500 1.0 O O47 1 0.34566200 0.75727700 0.42663500 1.0 O O48 1 0.35516400 0.46821400 0.05041000 1.0 O O49 1 0.35516400 0.46821400 0.44959000 1.0 O O50 1 0.36957600 0.44106700 0.25000000 1.0 O O51 1 0.41453700 0.62946000 0.63502500 1.0 O O52 1 0.41453700 0.62946000 0.86497500 1.0 O O53 1 0.42234000 0.10750800 0.58107200 1.0 O O54 1 0.42234000 0.10750800 0.91892800 1.0 O O55 1 0.45401300 0.81818700 0.25000000 1.0 O O56 1 0.54598700 0.18181300 0.75000000 1.0 O O57 1 0.57766000 0.89249200 0.08107200 1.0 O O58 1 0.57766000 0.89249200 0.41892800 1.0 O O59 1 0.58546300 0.37054000 0.13502500 1.0 O O60 1 0.58546300 0.37054000 0.36497500 1.0 O O61 1 0.63042400 0.55893300 0.75000000 1.0 O O62 1 0.64483600 0.53178600 0.55041000 1.0 O O63 1 0.64483600 0.53178600 0.94959000 1.0 O O64 1 0.65433800 0.24272300 0.57336500 1.0 O O65 1 0.65433800 0.24272300 0.92663500 1.0 O O66 1 0.65649000 0.75662300 0.86845300 1.0 O O67 1 0.65649000 0.75662300 0.63154700 1.0 O O68 1 0.66690200 0.00786900 0.86464000 1.0 O O69 1 0.66690200 0.00786900 0.63536000 1.0 O O70 1 0.83309800 0.50786900 0.13536000 1.0 O O71 1 0.83309800 0.50786900 0.36464000 1.0 O O72 1 0.84351000 0.25662300 0.13154700 1.0 O O73 1 0.84351000 0.25662300 0.36845300 1.0 O O74 1 0.84566200 0.74272300 0.07336500 1.0 O O75 1 0.84566200 0.74272300 0.42663500 1.0 O O76 1 0.85516400 0.03178600 0.05041000 1.0 O O77 1 0.85516400 0.03178600 0.44959000 1.0 O O78 1 0.86957600 0.05893300 0.25000000 1.0 O O79 1 0.91453700 0.87054000 0.63502500 1.0 O O80 1 0.91453700 0.87054000 0.86497500 1.0 O O81 1 0.92234000 0.39249200 0.91892800 1.0 O O82 1 0.92234000 0.39249200 0.58107200 1.0 O O83 1 0.95401300 0.68181300 0.25000000 1.0