# generated using pymatgen data_LiCuPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.81087218 _cell_length_b 10.81087218 _cell_length_c 11.16393600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000112 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCuPO4 _chemical_formula_sum 'Li12 Cu12 P12 O48' _cell_volume 1129.97654872 _cell_formula_units_Z 12 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 0.00000000 0.50000000 0.01426900 1.0 Li Li1 1 0.00000000 0.50000000 0.65239800 1.0 Li Li2 1 0.00000000 0.50000000 0.33333300 1.0 Li Li3 1 0.00000000 0.00000000 0.16666700 1.0 Li Li4 1 0.00000000 0.00000000 0.50000000 1.0 Li Li5 1 0.00000000 0.00000000 0.83333300 1.0 Li Li6 1 0.50000000 0.50000000 0.34760200 1.0 Li Li7 1 0.50000000 0.50000000 0.66666700 1.0 Li Li8 1 0.50000000 0.50000000 0.98573100 1.0 Li Li9 1 0.50000000 0.00000000 0.31906500 1.0 Li Li10 1 0.50000000 0.00000000 0.00000000 1.0 Li Li11 1 0.50000000 0.00000000 0.68093500 1.0 Cu Cu12 1 0.00000000 0.76517200 0.33333300 1.0 Cu Cu13 1 0.24668600 0.75331400 0.66666700 1.0 Cu Cu14 1 0.00000000 0.23482800 0.33333300 1.0 Cu Cu15 1 0.24668600 0.49337200 0.00000000 1.0 Cu Cu16 1 0.23482800 0.23482800 0.66666700 1.0 Cu Cu17 1 0.50662800 0.75331400 0.33333300 1.0 Cu Cu18 1 0.23482800 0.00000000 0.00000000 1.0 Cu Cu19 1 0.49337200 0.24668600 0.33333300 1.0 Cu Cu20 1 0.76517200 0.76517200 0.66666700 1.0 Cu Cu21 1 0.75331400 0.50662800 0.00000000 1.0 Cu Cu22 1 0.75331400 0.24668600 0.66666700 1.0 Cu Cu23 1 0.76517200 0.00000000 0.00000000 1.0 P P24 1 0.00000000 0.74081000 0.83333300 1.0 P P25 1 0.00000000 0.25919000 0.83333300 1.0 P P26 1 0.25013900 0.74986100 0.16666700 1.0 P P27 1 0.25013900 0.50027800 0.50000000 1.0 P P28 1 0.49972200 0.74986100 0.83333300 1.0 P P29 1 0.25919000 0.25919000 0.16666700 1.0 P P30 1 0.25919000 0.00000000 0.50000000 1.0 P P31 1 0.74081000 0.74081000 0.16666700 1.0 P P32 1 0.50027800 0.25013900 0.83333300 1.0 P P33 1 0.74986100 0.49972200 0.50000000 1.0 P P34 1 0.74986100 0.25013900 0.16666700 1.0 P P35 1 0.74081000 0.00000000 0.50000000 1.0 O O36 1 0.10549000 0.88178100 0.46318200 1.0 O O37 1 0.11821900 0.89451000 0.87015100 1.0 O O38 1 0.04964500 0.68188500 0.72950100 1.0 O O39 1 0.12160800 0.70524900 0.25086900 1.0 O O40 1 0.29475100 0.87839200 0.08246400 1.0 O O41 1 0.31811500 0.95035500 0.60383200 1.0 O O42 1 0.19757300 0.58677200 0.57461900 1.0 O O43 1 0.04964500 0.36776100 0.93716600 1.0 O O44 1 0.19757300 0.61080100 0.09204800 1.0 O O45 1 0.12160800 0.41635900 0.41579700 1.0 O O46 1 0.10549000 0.22370900 0.20348500 1.0 O O47 1 0.41322800 0.80242700 0.75871500 1.0 O O48 1 0.38919900 0.80242700 0.24128500 1.0 O O49 1 0.11821900 0.22370900 0.79651500 1.0 O O50 1 0.29475100 0.41635900 0.58420300 1.0 O O51 1 0.41322800 0.61080100 0.90795200 1.0 O O52 1 0.31811500 0.36776100 0.06283400 1.0 O O53 1 0.38919900 0.58677200 0.42538100 1.0 O O54 1 0.22370900 0.11821900 0.53681800 1.0 O O55 1 0.22370900 0.10549000 0.12984900 1.0 O O56 1 0.63223900 0.95035500 0.39616800 1.0 O O57 1 0.58364100 0.87839200 0.91753600 1.0 O O58 1 0.58364100 0.70524900 0.74913100 1.0 O O59 1 0.36776100 0.31811500 0.27049900 1.0 O O60 1 0.63223900 0.68188500 0.27049900 1.0 O O61 1 0.41635900 0.29475100 0.74913100 1.0 O O62 1 0.41635900 0.12160800 0.91753600 1.0 O O63 1 0.36776100 0.04964500 0.39616800 1.0 O O64 1 0.77629100 0.89451000 0.12984900 1.0 O O65 1 0.77629100 0.88178100 0.53681800 1.0 O O66 1 0.61080100 0.41322800 0.42538100 1.0 O O67 1 0.68188500 0.63223900 0.06283400 1.0 O O68 1 0.58677200 0.38919900 0.90795200 1.0 O O69 1 0.70524900 0.58364100 0.58420300 1.0 O O70 1 0.88178100 0.77629100 0.79651500 1.0 O O71 1 0.61080100 0.19757300 0.24128500 1.0 O O72 1 0.58677200 0.19757300 0.75871500 1.0 O O73 1 0.89451000 0.77629100 0.20348500 1.0 O O74 1 0.87839200 0.58364100 0.41579700 1.0 O O75 1 0.80242700 0.38919900 0.09204800 1.0 O O76 1 0.95035500 0.63223900 0.93716600 1.0 O O77 1 0.80242700 0.41322800 0.57461900 1.0 O O78 1 0.68188500 0.04964500 0.60383200 1.0 O O79 1 0.70524900 0.12160800 0.08246400 1.0 O O80 1 0.87839200 0.29475100 0.25086900 1.0 O O81 1 0.95035500 0.31811500 0.72950100 1.0 O O82 1 0.88178100 0.10549000 0.87015100 1.0 O O83 1 0.89451000 0.11821900 0.46318200 1.0