# generated using pymatgen data_LiNi(PO3)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.65053200 _cell_length_b 9.02593900 _cell_length_c 10.21285400 _cell_angle_alpha 79.43181964 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNi(PO3)5 _chemical_formula_sum 'Li4 Ni4 P20 O60' _cell_volume 1236.96985726 _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 Li Li0 1 0.89643800 0.10048500 0.71726900 1.0 Li Li1 1 0.39643800 0.89951500 0.78273100 1.0 Li Li2 1 0.10356200 0.89951500 0.28273100 1.0 Li Li3 1 0.60356200 0.10048500 0.21726900 1.0 Ni Ni4 1 0.50000000 0.50000000 0.00000000 1.0 Ni Ni5 1 0.50000000 0.50000000 0.50000000 1.0 Ni Ni6 1 0.00000000 0.50000000 0.00000000 1.0 Ni Ni7 1 0.00000000 0.50000000 0.50000000 1.0 P P8 1 0.57225900 0.80324900 0.58847300 1.0 P P9 1 0.25086000 0.00115900 0.52013300 1.0 P P10 1 0.85852700 0.52086800 0.75010700 1.0 P P11 1 0.92774100 0.80324900 0.08847300 1.0 P P12 1 0.08299400 0.18937900 0.42557300 1.0 P P13 1 0.14147300 0.47913200 0.24989300 1.0 P P14 1 0.36154000 0.48012000 0.24574900 1.0 P P15 1 0.35852700 0.47913200 0.74989300 1.0 P P16 1 0.07225900 0.19675100 0.91152700 1.0 P P17 1 0.41700600 0.18937900 0.92557300 1.0 P P18 1 0.58299400 0.81062100 0.07442700 1.0 P P19 1 0.75086000 0.99884100 0.97986700 1.0 P P20 1 0.24914000 0.00115900 0.02013300 1.0 P P21 1 0.64147300 0.52086800 0.25010700 1.0 P P22 1 0.42774100 0.19675100 0.41152700 1.0 P P23 1 0.91700600 0.81062100 0.57442700 1.0 P P24 1 0.86154000 0.51988000 0.25425100 1.0 P P25 1 0.63846000 0.51988000 0.75425100 1.0 P P26 1 0.74914000 0.99884100 0.47986700 1.0 P P27 1 0.13846000 0.48012000 0.74574900 1.0 O O28 1 0.62518400 0.50628500 0.39832300 1.0 O O29 1 0.14301600 0.30263200 0.80837500 1.0 O O30 1 0.64691000 0.69538900 0.18179900 1.0 O O31 1 0.07241700 0.56284100 0.82390600 1.0 O O32 1 0.14691000 0.30461100 0.31820100 1.0 O O33 1 0.42758300 0.56284100 0.32390600 1.0 O O34 1 0.98815200 0.72280600 0.50481300 1.0 O O35 1 0.73208000 0.07862000 0.09503900 1.0 O O36 1 0.15304700 0.10352300 0.00470000 1.0 O O37 1 0.01495700 0.28643500 0.99745600 1.0 O O38 1 0.16904800 0.12605900 0.53224500 1.0 O O39 1 0.92231400 0.43146900 0.67352900 1.0 O O40 1 0.42231400 0.56853100 0.82647100 1.0 O O41 1 0.35698400 0.30263200 0.30837500 1.0 O O42 1 0.98504300 0.71356500 0.00254400 1.0 O O43 1 0.07768600 0.56853100 0.32647100 1.0 O O44 1 0.84695300 0.89647700 0.99530000 1.0 O O45 1 0.37560900 0.49638500 0.09645700 1.0 O O46 1 0.85698400 0.69736800 0.19162500 1.0 O O47 1 0.25196800 0.53062300 0.26814300 1.0 O O48 1 0.76792000 0.07862000 0.59503900 1.0 O O49 1 0.57768600 0.43146900 0.17352900 1.0 O O50 1 0.75196800 0.46937700 0.23185700 1.0 O O51 1 0.66904800 0.87394100 0.96775500 1.0 O O52 1 0.48815200 0.27719400 0.99518700 1.0 O O53 1 0.12518400 0.49371500 0.10167700 1.0 O O54 1 0.57241700 0.43715900 0.67609400 1.0 O O55 1 0.48504300 0.28643500 0.49745600 1.0 O O56 1 0.34695300 0.10352300 0.50470000 1.0 O O57 1 0.73698800 0.10738100 0.34918100 1.0 O O58 1 0.99032800 0.90131100 0.15588600 1.0 O O59 1 0.01184800 0.27719400 0.49518700 1.0 O O60 1 0.62439100 0.50361500 0.90354300 1.0 O O61 1 0.37481600 0.49371500 0.60167700 1.0 O O62 1 0.50967200 0.90131100 0.65588600 1.0 O O63 1 0.24803200 0.53062300 0.76814300 1.0 O O64 1 0.26792000 0.92138000 0.90496100 1.0 O O65 1 0.54505300 0.93325100 0.13939200 1.0 O O66 1 0.33095200 0.12605900 0.03224500 1.0 O O67 1 0.64301600 0.69736800 0.69162500 1.0 O O68 1 0.04505300 0.06674900 0.36060800 1.0 O O69 1 0.65304700 0.89647700 0.49530000 1.0 O O70 1 0.49032800 0.09868900 0.34411400 1.0 O O71 1 0.23698800 0.89261900 0.15081900 1.0 O O72 1 0.51184800 0.72280600 0.00481300 1.0 O O73 1 0.23208000 0.92138000 0.40496100 1.0 O O74 1 0.26301200 0.89261900 0.65081900 1.0 O O75 1 0.00967200 0.09868900 0.84411400 1.0 O O76 1 0.51495700 0.71356500 0.50254400 1.0 O O77 1 0.87560900 0.50361500 0.40354300 1.0 O O78 1 0.87481600 0.50628500 0.89832300 1.0 O O79 1 0.95494700 0.93325100 0.63939200 1.0 O O80 1 0.74803200 0.46937700 0.73185700 1.0 O O81 1 0.92758300 0.43715900 0.17609400 1.0 O O82 1 0.76301200 0.10738100 0.84918100 1.0 O O83 1 0.45494700 0.06674900 0.86060800 1.0 O O84 1 0.83095200 0.87394100 0.46775500 1.0 O O85 1 0.12439100 0.49638500 0.59645700 1.0 O O86 1 0.35309000 0.30461100 0.81820100 1.0 O O87 1 0.85309000 0.69538900 0.68179900 1.0