# generated using pymatgen data_Sc2Cu3H36(NF)12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.82700100 _cell_length_b 9.06831413 _cell_length_c 9.62945737 _cell_angle_alpha 89.06361206 _cell_angle_beta 95.26257814 _cell_angle_gamma 100.60358917 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2Cu3H36(NF)12 _chemical_formula_sum 'Sc2 Cu3 H36 N12 F12' _cell_volume 754.44371116 _cell_formula_units_Z 1 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 Sc Sc0 1 0.00000000 0.50000000 0.50000000 1.0 Sc Sc1 1 0.50000000 0.00000000 0.00000000 1.0 Cu Cu2 1 0.00000000 0.50000000 0.00000000 1.0 Cu Cu3 1 0.50000000 0.50000000 0.50000000 1.0 Cu Cu4 1 0.00000000 0.00000000 0.50000000 1.0 H H5 1 0.08944900 0.88013900 0.02549200 1.0 H H6 1 0.91055100 0.11986100 0.97450800 1.0 H H7 1 0.91475000 0.66049100 0.26295000 1.0 H H8 1 0.08525000 0.33950900 0.73705000 1.0 H H9 1 0.88452500 0.87389400 0.03852500 1.0 H H10 1 0.11547500 0.12610600 0.96147500 1.0 H H11 1 0.32684800 0.69189200 0.88461800 1.0 H H12 1 0.67315200 0.30810800 0.11538200 1.0 H H13 1 0.18301800 0.53315500 0.27296600 1.0 H H14 1 0.81698200 0.46684500 0.72703400 1.0 H H15 1 0.10402300 0.44718400 0.90063900 1.0 H H16 1 0.89597700 0.55281600 0.09936100 1.0 H H17 1 0.30772000 0.14414300 0.66706100 1.0 H H18 1 0.69228000 0.85585700 0.33293900 1.0 H H19 1 0.51834700 0.23250200 0.45048200 1.0 H H20 1 0.48165300 0.76749800 0.54951800 1.0 H H21 1 0.26202800 0.47348100 0.42695400 1.0 H H22 1 0.73797200 0.52651900 0.57304600 1.0 H H23 1 0.57682600 0.59241800 0.82518400 1.0 H H24 1 0.42317400 0.40758200 0.17481600 1.0 H H25 1 0.56558900 0.56516300 0.75093000 1.0 H H26 1 0.43441100 0.43483700 0.24907000 1.0 H H27 1 0.33243500 0.63530700 0.83051000 1.0 H H28 1 0.66756500 0.36469300 0.16949000 1.0 H H29 1 0.23488400 0.76278000 0.47319400 1.0 H H30 1 0.76511600 0.23722000 0.52680600 1.0 H H31 1 0.41063300 0.01233200 0.63940900 1.0 H H32 1 0.58936700 0.98766800 0.36059100 1.0 H H33 1 0.26492500 0.99507300 0.43660300 1.0 H H34 1 0.73507500 0.00492700 0.56339700 1.0 H H35 1 0.96985000 0.83061200 0.68824100 1.0 H H36 1 0.03015000 0.16938800 0.31175900 1.0 H H37 1 0.00626500 0.84810800 0.76123200 1.0 H H38 1 0.99373500 0.15189200 0.23876800 1.0 H H39 1 0.62159600 0.85755600 0.84227500 1.0 H H40 1 0.37840400 0.14244400 0.15772500 1.0 N N41 1 0.99261000 0.92956200 0.01980900 1.0 N N42 1 0.00739000 0.07043800 0.98019100 1.0 N N43 1 0.29564700 0.69479700 0.41993700 1.0 N N44 1 0.70435300 0.30520300 0.58006300 1.0 N N45 1 0.56845600 0.32575800 0.50677200 1.0 N N46 1 0.43154400 0.67424200 0.49322800 1.0 N N47 1 0.79807400 0.44736200 0.61846100 1.0 N N48 1 0.20192600 0.55263800 0.38153900 1.0 N N49 1 0.20367000 0.98717900 0.52287600 1.0 N N50 1 0.79633000 0.01282100 0.47712400 1.0 N N51 1 0.30148400 0.03283500 0.64527400 1.0 N N52 1 0.69851600 0.96716500 0.35472600 1.0 F F53 1 0.86930600 0.55539300 0.86291600 1.0 F F54 1 0.13069400 0.44460700 0.13708400 1.0 F F55 1 0.15059500 0.49298500 0.65670900 1.0 F F56 1 0.84940500 0.50701500 0.34329100 1.0 F F57 1 0.96611200 0.76415300 0.28053400 1.0 F F58 1 0.03388800 0.23584700 0.71946600 1.0 F F59 1 0.61891400 0.83174800 0.98916900 1.0 F F60 1 0.38108600 0.16825200 0.01083100 1.0 F F61 1 0.29965100 0.87128700 0.01601500 1.0 F F62 1 0.70034900 0.12871300 0.98398500 1.0 F F63 1 0.59485100 0.90662800 0.75109600 1.0 F F64 1 0.40514900 0.09337200 0.24890400 1.0