# generated using pymatgen data_Ni(PO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.00157400 _cell_length_b 10.63053100 _cell_length_c 13.69599600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni(PO3)3 _chemical_formula_sum 'Ni8 P24 O72' _cell_volume 1456.18626819 _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 0.00000000 0.00000000 0.00000000 1.0 Ni Ni1 1 0.50000000 0.00000000 0.00000000 1.0 Ni Ni2 1 0.02767000 0.50000000 0.25000000 1.0 Ni Ni3 1 0.52767000 0.50000000 0.25000000 1.0 Ni Ni4 1 0.00000000 0.00000000 0.50000000 1.0 Ni Ni5 1 0.50000000 0.00000000 0.50000000 1.0 Ni Ni6 1 0.47233000 0.50000000 0.75000000 1.0 Ni Ni7 1 0.97233000 0.50000000 0.75000000 1.0 P P8 1 0.28704000 0.47680400 0.10194500 1.0 P P9 1 0.78704000 0.52319600 0.10194500 1.0 P P10 1 0.45092400 0.25326300 0.12494300 1.0 P P11 1 0.95092400 0.74673700 0.12494300 1.0 P P12 1 0.26260200 0.04777800 0.14641500 1.0 P P13 1 0.76260200 0.95222200 0.14641500 1.0 P P14 1 0.76260200 0.04777800 0.35358500 1.0 P P15 1 0.26260200 0.95222200 0.35358500 1.0 P P16 1 0.95092400 0.25326300 0.37505700 1.0 P P17 1 0.45092400 0.74673700 0.37505700 1.0 P P18 1 0.28704000 0.52319600 0.39805500 1.0 P P19 1 0.78704000 0.47680400 0.39805500 1.0 P P20 1 0.71296000 0.47680400 0.60194500 1.0 P P21 1 0.21296000 0.52319600 0.60194500 1.0 P P22 1 0.54907600 0.25326300 0.62494300 1.0 P P23 1 0.04907600 0.74673700 0.62494300 1.0 P P24 1 0.73739800 0.04777800 0.64641500 1.0 P P25 1 0.23739800 0.95222200 0.64641500 1.0 P P26 1 0.23739800 0.04777800 0.85358500 1.0 P P27 1 0.73739800 0.95222200 0.85358500 1.0 P P28 1 0.04907600 0.25326300 0.87505700 1.0 P P29 1 0.54907600 0.74673700 0.87505700 1.0 P P30 1 0.21296000 0.47680400 0.89805500 1.0 P P31 1 0.71296000 0.52319600 0.89805500 1.0 O O32 1 0.25000000 0.54371000 0.00000000 1.0 O O33 1 0.75000000 0.45629000 0.00000000 1.0 O O34 1 0.53132200 0.16939900 0.05873600 1.0 O O35 1 0.03132200 0.83060100 0.05873600 1.0 O O36 1 0.36248700 0.35105300 0.06237800 1.0 O O37 1 0.86248700 0.64894700 0.06237800 1.0 O O38 1 0.14408000 0.08245800 0.08554200 1.0 O O39 1 0.64408000 0.91754200 0.08554200 1.0 O O40 1 0.86440100 0.04260700 0.10571300 1.0 O O41 1 0.36440100 0.95739300 0.10571300 1.0 O O42 1 0.16199400 0.43559900 0.15339300 1.0 O O43 1 0.66199400 0.56440100 0.15339300 1.0 O O44 1 0.88396900 0.43905600 0.15471600 1.0 O O45 1 0.38396900 0.56094400 0.15471600 1.0 O O46 1 0.33755500 0.17504900 0.18192800 1.0 O O47 1 0.83755500 0.82495100 0.18192800 1.0 O O48 1 0.53705900 0.32353200 0.19647800 1.0 O O49 1 0.03705900 0.67646800 0.19647800 1.0 O O50 1 0.20677300 0.00000000 0.25000000 1.0 O O51 1 0.70677300 0.00000000 0.25000000 1.0 O O52 1 0.03705900 0.32353200 0.30352200 1.0 O O53 1 0.53705900 0.67646800 0.30352200 1.0 O O54 1 0.83755500 0.17504900 0.31807200 1.0 O O55 1 0.33755500 0.82495100 0.31807200 1.0 O O56 1 0.38396900 0.43905600 0.34528400 1.0 O O57 1 0.88396900 0.56094400 0.34528400 1.0 O O58 1 0.66199400 0.43559900 0.34660700 1.0 O O59 1 0.16199400 0.56440100 0.34660700 1.0 O O60 1 0.36440100 0.04260700 0.39428700 1.0 O O61 1 0.86440100 0.95739300 0.39428700 1.0 O O62 1 0.64408000 0.08245800 0.41445800 1.0 O O63 1 0.14408000 0.91754200 0.41445800 1.0 O O64 1 0.36248700 0.64894700 0.43762200 1.0 O O65 1 0.86248700 0.35105300 0.43762200 1.0 O O66 1 0.03132200 0.16939900 0.44126400 1.0 O O67 1 0.53132200 0.83060100 0.44126400 1.0 O O68 1 0.25000000 0.45629000 0.50000000 1.0 O O69 1 0.75000000 0.54371000 0.50000000 1.0 O O70 1 0.46867800 0.16939900 0.55873600 1.0 O O71 1 0.96867800 0.83060100 0.55873600 1.0 O O72 1 0.63751300 0.35105300 0.56237800 1.0 O O73 1 0.13751300 0.64894700 0.56237800 1.0 O O74 1 0.85592000 0.08245800 0.58554200 1.0 O O75 1 0.35592000 0.91754200 0.58554200 1.0 O O76 1 0.13559900 0.04260700 0.60571300 1.0 O O77 1 0.63559900 0.95739300 0.60571300 1.0 O O78 1 0.83800600 0.43559900 0.65339300 1.0 O O79 1 0.33800600 0.56440100 0.65339300 1.0 O O80 1 0.11603100 0.43905600 0.65471600 1.0 O O81 1 0.61603100 0.56094400 0.65471600 1.0 O O82 1 0.66244500 0.17504900 0.68192800 1.0 O O83 1 0.16244500 0.82495100 0.68192800 1.0 O O84 1 0.46294100 0.32353200 0.69647800 1.0 O O85 1 0.96294100 0.67646800 0.69647800 1.0 O O86 1 0.29322700 0.00000000 0.75000000 1.0 O O87 1 0.79322700 0.00000000 0.75000000 1.0 O O88 1 0.96294100 0.32353200 0.80352200 1.0 O O89 1 0.46294100 0.67646800 0.80352200 1.0 O O90 1 0.16244500 0.17504900 0.81807200 1.0 O O91 1 0.66244500 0.82495100 0.81807200 1.0 O O92 1 0.61603100 0.43905600 0.84528400 1.0 O O93 1 0.11603100 0.56094400 0.84528400 1.0 O O94 1 0.33800600 0.43559900 0.84660700 1.0 O O95 1 0.83800600 0.56440100 0.84660700 1.0 O O96 1 0.63559900 0.04260700 0.89428700 1.0 O O97 1 0.13559900 0.95739300 0.89428700 1.0 O O98 1 0.35592000 0.08245800 0.91445800 1.0 O O99 1 0.85592000 0.91754200 0.91445800 1.0 O O100 1 0.13751300 0.35105300 0.93762200 1.0 O O101 1 0.63751300 0.64894700 0.93762200 1.0 O O102 1 0.96867800 0.16939900 0.94126400 1.0 O O103 1 0.46867800 0.83060100 0.94126400 1.0