# generated using pymatgen data_NiPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.05901078 _cell_length_b 10.05901078 _cell_length_c 17.32806444 _cell_angle_alpha 72.16719953 _cell_angle_beta 72.16719953 _cell_angle_gamma 59.26168524 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiPO4 _chemical_formula_sum 'Ni16 P16 O64' _cell_volume 1410.37025463 _cell_formula_units_Z 16 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 0.12920500 0.50048400 0.81288200 1.0 Ni Ni1 1 0.37608700 0.24226600 0.56172300 1.0 Ni Ni2 1 0.62611500 0.55793300 0.81242900 1.0 Ni Ni3 1 0.62935400 0.05945000 0.81293100 1.0 Ni Ni4 1 0.24922100 0.87456300 0.06172700 1.0 Ni Ni5 1 0.24226600 0.37608700 0.06172300 1.0 Ni Ni6 1 0.05945000 0.62935400 0.31293100 1.0 Ni Ni7 1 0.12966400 0.00103600 0.81456700 1.0 Ni Ni8 1 0.81408400 0.74815200 0.56175200 1.0 Ni Ni9 1 0.55793300 0.62611500 0.31242900 1.0 Ni Ni10 1 0.31420400 0.74573400 0.56165500 1.0 Ni Ni11 1 0.74573400 0.31420400 0.06165500 1.0 Ni Ni12 1 0.74815200 0.81408400 0.06175200 1.0 Ni Ni13 1 0.50048400 0.12920500 0.31288200 1.0 Ni Ni14 1 0.87456300 0.24922100 0.56172700 1.0 Ni Ni15 1 0.00103600 0.12966400 0.31456700 1.0 P P16 1 0.37432000 0.43439000 0.37457100 1.0 P P17 1 0.55766800 0.12858400 0.12481300 1.0 P P18 1 0.12858400 0.55766800 0.62481300 1.0 P P19 1 0.93638700 0.81671000 0.87447900 1.0 P P20 1 0.68803500 0.06140200 0.62319400 1.0 P P21 1 0.31715300 0.93348500 0.37462900 1.0 P P22 1 0.87451000 0.43708100 0.37372900 1.0 P P23 1 0.43708100 0.87451000 0.87372900 1.0 P P24 1 0.43439000 0.37432000 0.87457100 1.0 P P25 1 0.18545900 0.05881900 0.62435900 1.0 P P26 1 0.06140200 0.68803500 0.12319400 1.0 P P27 1 0.56295500 0.62932900 0.12486200 1.0 P P28 1 0.93348500 0.31715300 0.87462900 1.0 P P29 1 0.05881900 0.18545900 0.12435900 1.0 P P30 1 0.62932900 0.56295500 0.62486200 1.0 P P31 1 0.81671000 0.93638700 0.37447900 1.0 O O32 1 0.82901400 0.09186000 0.35364800 1.0 O O33 1 0.64043000 0.98372800 0.38311000 1.0 O O34 1 0.37764200 0.82797700 0.45510200 1.0 O O35 1 0.33721200 0.33084700 0.45588500 1.0 O O36 1 0.42073900 0.83806200 0.30355700 1.0 O O37 1 0.09143100 0.10740500 0.70911400 1.0 O O38 1 0.62078900 0.58769500 0.20611500 1.0 O O39 1 0.88749000 0.21800800 0.13139900 1.0 O O40 1 0.08672600 0.17606300 0.55682200 1.0 O O41 1 0.59250500 0.72534800 0.85320300 1.0 O O42 1 0.57339700 0.48422100 0.10392600 1.0 O O43 1 0.34039800 0.43479400 0.80379400 1.0 O O44 1 0.58769500 0.62078900 0.70611500 1.0 O O45 1 0.21800800 0.88749000 0.63139900 1.0 O O46 1 0.14059000 0.98126100 0.38400900 1.0 O O47 1 0.83070600 0.87701000 0.95491900 1.0 O O48 1 0.48422100 0.57339700 0.60392600 1.0 O O49 1 0.92168000 0.84134900 0.30327000 1.0 O O50 1 0.67087900 0.68744800 0.05345200 1.0 O O51 1 0.43479400 0.34039800 0.30379400 1.0 O O52 1 0.98389200 0.57044200 0.60234800 1.0 O O53 1 0.10740500 0.09143100 0.20911400 1.0 O O54 1 0.83935300 0.33251500 0.45529200 1.0 O O55 1 0.59255800 0.22707700 0.85417200 1.0 O O56 1 0.22707700 0.59255800 0.35417200 1.0 O O57 1 0.60773800 0.08602100 0.20891400 1.0 O O58 1 0.98372800 0.64043000 0.88311000 1.0 O O59 1 0.17180500 0.58820700 0.05487600 1.0 O O60 1 0.84134900 0.92168000 0.80327000 1.0 O O61 1 0.11740100 0.59289500 0.20598800 1.0 O O62 1 0.84632300 0.06999600 0.59718100 1.0 O O63 1 0.59289500 0.11740100 0.70598800 1.0 O O64 1 0.33251500 0.83935300 0.95529200 1.0 O O65 1 0.34499800 0.06491100 0.59979200 1.0 O O66 1 0.49858400 0.47684900 0.38133000 1.0 O O67 1 0.88826800 0.72300700 0.13259000 1.0 O O68 1 0.57044200 0.98389200 0.10234800 1.0 O O69 1 0.09186000 0.82901400 0.85364800 1.0 O O70 1 0.38357400 0.25850800 0.13221500 1.0 O O71 1 0.72534800 0.59250500 0.35320300 1.0 O O72 1 0.18454800 0.66994000 0.55612900 1.0 O O73 1 0.08602100 0.60773800 0.70891400 1.0 O O74 1 0.93843100 0.34076700 0.30362400 1.0 O O75 1 0.72300700 0.88826800 0.63259000 1.0 O O76 1 0.33084700 0.33721200 0.95588500 1.0 O O77 1 0.66994000 0.18454800 0.05612900 1.0 O O78 1 0.47684900 0.49858400 0.88133000 1.0 O O79 1 0.48244100 0.99632200 0.88070400 1.0 O O80 1 0.25850800 0.38357400 0.63221500 1.0 O O81 1 0.58820700 0.17180500 0.55487600 1.0 O O82 1 0.32982400 0.08884300 0.35315000 1.0 O O83 1 0.34076700 0.93843100 0.80362400 1.0 O O84 1 0.83806200 0.42073900 0.80355700 1.0 O O85 1 0.08884300 0.32982400 0.85315000 1.0 O O86 1 0.75675400 0.38768600 0.63387000 1.0 O O87 1 0.99632200 0.48244100 0.38070400 1.0 O O88 1 0.17606300 0.08672600 0.05682200 1.0 O O89 1 0.38768600 0.75675400 0.13387000 1.0 O O90 1 0.98126100 0.14059000 0.88400900 1.0 O O91 1 0.82797700 0.37764200 0.95510200 1.0 O O92 1 0.06491100 0.34499800 0.09979200 1.0 O O93 1 0.68744800 0.67087900 0.55345200 1.0 O O94 1 0.87701000 0.83070600 0.45491900 1.0 O O95 1 0.06999600 0.84632300 0.09718100 1.0