# generated using pymatgen data_Ni7(P2O7)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.43546984 _cell_length_b 6.43546984 _cell_length_c 23.74702500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 81.80881660 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni7(P2O7)4 _chemical_formula_sum 'Ni14 P16 O56' _cell_volume 973.45610467 _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 Ni Ni0 1 0.06902500 0.93097500 0.00000000 1.0 Ni Ni1 1 0.32945200 0.96062600 0.13723200 1.0 Ni Ni2 1 0.03937400 0.67054800 0.86276800 1.0 Ni Ni3 1 0.30115900 0.69884100 0.50000000 1.0 Ni Ni4 1 0.29303400 0.41917900 0.62089300 1.0 Ni Ni5 1 0.58082100 0.70696600 0.37910700 1.0 Ni Ni6 1 0.27423200 0.27423200 0.25000000 1.0 Ni Ni7 1 0.72576800 0.72576800 0.75000000 1.0 Ni Ni8 1 0.70696600 0.58082100 0.12089300 1.0 Ni Ni9 1 0.41917900 0.29303400 0.87910700 1.0 Ni Ni10 1 0.69884100 0.30115900 0.00000000 1.0 Ni Ni11 1 0.67054800 0.03937400 0.63723200 1.0 Ni Ni12 1 0.96062600 0.32945200 0.36276800 1.0 Ni Ni13 1 0.93097500 0.06902500 0.50000000 1.0 P P14 1 0.07037700 0.81950200 0.37653600 1.0 P P15 1 0.18049800 0.92962300 0.62346400 1.0 P P16 1 0.30126600 0.77631500 0.26739500 1.0 P P17 1 0.22368500 0.69873400 0.73260500 1.0 P P18 1 0.23805000 0.47509000 0.12103100 1.0 P P19 1 0.52491000 0.76195000 0.87896900 1.0 P P20 1 0.59598500 0.81034000 0.00335700 1.0 P P21 1 0.18966000 0.40401500 0.99664300 1.0 P P22 1 0.81034000 0.59598500 0.49664300 1.0 P P23 1 0.40401500 0.18966000 0.50335700 1.0 P P24 1 0.47509000 0.23805000 0.37896900 1.0 P P25 1 0.76195000 0.52491000 0.62103100 1.0 P P26 1 0.77631500 0.30126600 0.23260500 1.0 P P27 1 0.69873400 0.22368500 0.76739500 1.0 P P28 1 0.81950200 0.07037700 0.12346400 1.0 P P29 1 0.92962300 0.18049800 0.87653600 1.0 O O30 1 0.01852200 0.96508100 0.90179200 1.0 O O31 1 0.03491900 0.98147800 0.09820800 1.0 O O32 1 0.12963200 0.87709200 0.31328700 1.0 O O33 1 0.12290800 0.87036800 0.68671300 1.0 O O34 1 0.29513100 0.95673900 0.22444500 1.0 O O35 1 0.04326100 0.70486900 0.77555500 1.0 O O36 1 0.01403900 0.58096700 0.12329200 1.0 O O37 1 0.41903200 0.98596100 0.87670800 1.0 O O38 1 0.37611600 0.90704100 0.02057200 1.0 O O39 1 0.09295900 0.62388400 0.97942800 1.0 O O40 1 0.27172500 0.71864100 0.40639700 1.0 O O41 1 0.28135900 0.72827500 0.59360300 1.0 O O42 1 0.41479300 0.77250800 0.75773400 1.0 O O43 1 0.22749200 0.58520700 0.24226600 1.0 O O44 1 0.66007600 0.91296700 0.12811800 1.0 O O45 1 0.08703300 0.33992400 0.87188200 1.0 O O46 1 0.38706900 0.64052700 0.13039700 1.0 O O47 1 0.35947300 0.61293100 0.86960300 1.0 O O48 1 0.74696700 0.97654800 0.00330000 1.0 O O49 1 0.02345200 0.25303300 0.99670000 1.0 O O50 1 0.51477100 0.72935200 0.29690000 1.0 O O51 1 0.27064800 0.48522900 0.70310000 1.0 O O52 1 0.29025500 0.39176800 0.05853500 1.0 O O53 1 0.60823200 0.70974500 0.94146500 1.0 O O54 1 0.60939800 0.68265500 0.46431600 1.0 O O55 1 0.31734500 0.39060200 0.53568400 1.0 O O56 1 0.70664800 0.72219200 0.65772600 1.0 O O57 1 0.27780800 0.29335200 0.34227400 1.0 O O58 1 0.29335200 0.27780800 0.15772600 1.0 O O59 1 0.72219200 0.70664800 0.84227400 1.0 O O60 1 0.39060200 0.31734500 0.96431600 1.0 O O61 1 0.68265500 0.60939800 0.03568400 1.0 O O62 1 0.39176800 0.29025500 0.44146500 1.0 O O63 1 0.70974500 0.60823200 0.55853500 1.0 O O64 1 0.72935200 0.51477100 0.20310000 1.0 O O65 1 0.48522900 0.27064800 0.79690000 1.0 O O66 1 0.25303300 0.02345200 0.50330000 1.0 O O67 1 0.97654800 0.74696700 0.49670000 1.0 O O68 1 0.64052700 0.38706900 0.36960300 1.0 O O69 1 0.61293100 0.35947300 0.63039700 1.0 O O70 1 0.33992400 0.08703300 0.62811800 1.0 O O71 1 0.91296700 0.66007600 0.37188200 1.0 O O72 1 0.58520700 0.22749200 0.25773400 1.0 O O73 1 0.77250800 0.41479300 0.74226600 1.0 O O74 1 0.71864100 0.27172500 0.09360300 1.0 O O75 1 0.72827500 0.28135900 0.90639700 1.0 O O76 1 0.62388400 0.09295900 0.52057200 1.0 O O77 1 0.90704100 0.37611600 0.47942800 1.0 O O78 1 0.58096700 0.01403900 0.37670800 1.0 O O79 1 0.98596100 0.41903200 0.62329200 1.0 O O80 1 0.70486900 0.04326100 0.72444500 1.0 O O81 1 0.95673900 0.29513100 0.27555500 1.0 O O82 1 0.87709200 0.12963200 0.18671300 1.0 O O83 1 0.87036800 0.12290800 0.81328700 1.0 O O84 1 0.96508100 0.01852200 0.59820800 1.0 O O85 1 0.98147800 0.03491900 0.40179200 1.0