# generated using pymatgen data_CuP3H12NO13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.94067800 _cell_length_b 9.51822670 _cell_length_c 9.67462271 _cell_angle_alpha 113.23049782 _cell_angle_beta 88.14783523 _cell_angle_gamma 104.20737485 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuP3H12NO13 _chemical_formula_sum 'Cu2 P6 H24 N2 O26' _cell_volume 649.67519980 _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 Cu Cu0 1 0.00000000 0.00000000 0.00000000 1.0 Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0 P P2 1 0.97261200 0.44560700 0.76698700 1.0 P P3 1 0.02738800 0.55439300 0.23301300 1.0 P P4 1 0.16455300 0.85008600 0.19968800 1.0 P P5 1 0.83544700 0.14991400 0.80031200 1.0 P P6 1 0.26412300 0.74828900 0.88297100 1.0 P P7 1 0.73587700 0.25171100 0.11702900 1.0 H H8 1 0.68230000 0.81770100 0.89503700 1.0 H H9 1 0.31770000 0.18229900 0.10496300 1.0 H H10 1 0.80731500 0.71492400 0.90315500 1.0 H H11 1 0.19268500 0.28507600 0.09684500 1.0 H H12 1 0.09512400 0.38531700 0.54535500 1.0 H H13 1 0.90487600 0.61468300 0.45464500 1.0 H H14 1 0.74658800 0.48290400 0.59018000 1.0 H H15 1 0.25341200 0.51709600 0.40982000 1.0 H H16 1 0.41273900 0.42598600 0.69023000 1.0 H H17 1 0.58726100 0.57401400 0.30977000 1.0 H H18 1 0.45439900 0.12035300 0.38266000 1.0 H H19 1 0.54560100 0.87964700 0.61734000 1.0 H H20 1 0.65178900 0.62447300 0.11721700 1.0 H H21 1 0.34821100 0.37552700 0.88278300 1.0 H H22 1 0.70147900 0.58233200 0.05413000 1.0 H H23 1 0.29852100 0.41766800 0.94587000 1.0 H H24 1 0.74831600 0.07277700 0.46654100 1.0 H H25 1 0.25168400 0.92722300 0.53345900 1.0 H H26 1 0.63746900 0.95010000 0.29414400 1.0 H H27 1 0.36253100 0.04990000 0.70585600 1.0 H H28 1 0.51877200 0.15881100 0.34179400 1.0 H H29 1 0.48122800 0.84118900 0.65820600 1.0 H H30 1 0.83651300 0.06550800 0.29804500 1.0 H H31 1 0.16348700 0.93449200 0.70195500 1.0 N N32 1 0.75855600 0.99935600 0.35250000 1.0 N N33 1 0.24144400 0.00064400 0.64750000 1.0 O O34 1 0.82280200 0.51683000 0.81324800 1.0 O O35 1 0.17719800 0.48317000 0.18675200 1.0 O O36 1 0.97952300 0.36196300 0.59206200 1.0 O O37 1 0.02047700 0.63803700 0.40793800 1.0 O O38 1 0.97783200 0.31926400 0.83727800 1.0 O O39 1 0.02216800 0.68073600 0.16272200 1.0 O O40 1 0.15879600 0.56241400 0.83006300 1.0 O O41 1 0.84120400 0.43758600 0.16993700 1.0 O O42 1 0.26508600 0.89792400 0.34444000 1.0 O O43 1 0.73491400 0.10207600 0.65556000 1.0 O O44 1 0.06905600 0.96082200 0.17708100 1.0 O O45 1 0.93094400 0.03917800 0.82291900 1.0 O O46 1 0.29110900 0.80307900 0.06367100 1.0 O O47 1 0.70889100 0.19692100 0.93632900 1.0 O O48 1 0.43871800 0.74765200 0.82242200 1.0 O O49 1 0.56128200 0.25234800 0.17757800 1.0 O O50 1 0.14835400 0.83700800 0.84804400 1.0 O O51 1 0.85164600 0.16299200 0.15195600 1.0 O O52 1 0.78343700 0.82097000 0.95451000 1.0 O O53 1 0.21656300 0.17903000 0.04549000 1.0 O O54 1 0.73518000 0.54374900 0.53057100 1.0 O O55 1 0.26482000 0.45625100 0.46942900 1.0 O O56 1 0.47142600 0.37225000 0.60117000 1.0 O O57 1 0.52857400 0.62775000 0.39883000 1.0 O O58 1 0.83342900 0.88582100 0.35773600 1.0 O O59 1 0.16657100 0.11417900 0.64226400 1.0