# generated using pymatgen data_Pr16Si16N27Cl3O14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.94656900 _cell_length_b 11.27055451 _cell_length_c 12.26763941 _cell_angle_alpha 102.97289209 _cell_angle_beta 101.78936102 _cell_angle_gamma 100.44049916 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr16Si16N27Cl3O14 _chemical_formula_sum 'Pr16 Si16 N27 Cl3 O14' _cell_volume 1274.15984496 _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 Pr Pr0 1 0.68104300 0.09511400 0.06641400 1.0 Pr Pr1 1 0.29624600 0.90790100 0.05018200 1.0 Pr Pr2 1 0.15687500 0.67193600 0.22889100 1.0 Pr Pr3 1 0.95426400 0.99223000 0.27850100 1.0 Pr Pr4 1 0.74283000 0.63463500 0.26360900 1.0 Pr Pr5 1 0.70617400 0.17770300 0.40209100 1.0 Pr Pr6 1 0.24959800 0.59803800 0.50497500 1.0 Pr Pr7 1 0.73074500 0.89070200 0.53942100 1.0 Pr Pr8 1 0.06597400 0.41673300 0.65316100 1.0 Pr Pr9 1 0.16610000 0.05246200 0.70713300 1.0 Pr Pr10 1 0.58572600 0.26230200 0.65173700 1.0 Pr Pr11 1 0.48505000 0.83465700 0.77503100 1.0 Pr Pr12 1 0.90783500 0.54876600 0.87221600 1.0 Pr Pr13 1 0.64694500 0.58323200 0.58873300 1.0 Pr Pr14 1 0.27170900 0.41513500 0.99965500 1.0 Pr Pr15 1 0.90983800 0.87225500 0.86209500 1.0 Si Si16 1 0.78374000 0.40260900 0.07582800 1.0 Si Si17 1 0.72436000 0.79676000 0.02253500 1.0 Si Si18 1 0.56163400 0.34972100 0.18769100 1.0 Si Si19 1 0.04699800 0.31138100 0.14264400 1.0 Si Si20 1 0.63682200 0.88703800 0.24008800 1.0 Si Si21 1 0.46512300 0.53713900 0.31952700 1.0 Si Si22 1 0.32363300 0.07758100 0.37996100 1.0 Si Si23 1 0.03918400 0.84848400 0.45598900 1.0 Si Si24 1 0.18396000 0.16572000 0.19209000 1.0 Si Si25 1 0.46957000 0.33497300 0.36349700 1.0 Si Si26 1 0.00636500 0.70873900 0.64571700 1.0 Si Si27 1 0.10381000 0.25999900 0.41488800 1.0 Si Si28 1 0.44854600 0.91298000 0.37515600 1.0 Si Si29 1 0.86323500 0.19762300 0.68730900 1.0 Si Si30 1 0.22001400 0.68664400 0.84442900 1.0 Si Si31 1 0.34069000 0.13861600 0.94676400 1.0 N N32 1 0.90067600 0.54511300 0.16677400 1.0 N N33 1 0.46696100 0.20338400 0.07886700 1.0 N N34 1 0.11458500 0.00037900 0.14885800 1.0 N N35 1 0.08557200 0.45574700 0.10966500 1.0 N N36 1 0.48981300 0.48136300 0.17819100 1.0 N N37 1 0.69356700 0.77498300 0.14658100 1.0 N N38 1 0.71996000 0.03085300 0.23049900 1.0 N N39 1 0.33673800 0.19278500 0.30413000 1.0 N N40 1 0.72622500 0.10883200 0.57606900 1.0 N N41 1 0.10604600 0.01420500 0.48655600 1.0 N N42 1 0.06930800 0.24038300 0.26343300 1.0 N N43 1 0.61096200 0.64807700 0.41040900 1.0 N N44 1 0.17692100 0.10049900 0.43595200 1.0 N N45 1 0.57893300 0.33816500 0.49111500 1.0 N N46 1 0.00148100 0.83716100 0.58988600 1.0 N N47 1 0.83983500 0.34509800 0.72578800 1.0 N N48 1 0.20057100 0.39097600 0.51108300 1.0 N N49 1 0.16591200 0.67218600 0.68922500 1.0 N N50 1 0.15986000 0.53418900 0.86432800 1.0 N N51 1 0.88297800 0.66437500 0.71302400 1.0 N N52 1 0.98071800 0.13877900 0.77305600 1.0 N N53 1 0.19588000 0.01237200 0.90647000 1.0 N N54 1 0.16969200 0.24395100 0.08731700 1.0 N N55 1 0.67033200 0.89426800 0.94930300 1.0 N N56 1 0.45022300 0.85938100 0.22255100 1.0 N N57 1 0.96836200 0.50688600 0.07055200 1.0 N N58 1 0.34907800 0.98869000 0.87606800 1.0 Cl Cl59 1 0.90880400 0.52755300 0.46258900 1.0 Cl Cl60 1 0.43368500 0.02125000 0.64937500 1.0 Cl Cl61 1 0.59124400 0.49524100 0.79184600 1.0 O O62 1 0.10239000 0.74707900 0.91503000 1.0 O O63 1 0.45889300 0.66166300 0.62969900 1.0 O O64 1 0.86793600 0.27894800 0.09218100 1.0 O O65 1 0.48024400 0.10308500 0.13528500 1.0 O O66 1 0.33669700 0.75150200 0.14622300 1.0 O O67 1 0.31360200 0.57633700 0.32197100 1.0 O O68 1 0.13504900 0.74691700 0.41826400 1.0 O O69 1 0.94784400 0.21090200 0.43763400 1.0 O O70 1 0.03690100 0.20352900 0.67485700 1.0 O O71 1 0.96356300 0.97939800 0.07754000 1.0 O O72 1 0.71117600 0.85308000 0.70830800 1.0 O O73 1 0.24638300 0.45067200 0.81660900 1.0 O O74 1 0.32915100 0.24221100 0.87592100 1.0 O O75 1 0.82511800 0.71962500 0.96483700 1.0