# generated using pymatgen data_MoP2NCl12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 21.82542500 _cell_length_b 8.44579400 _cell_length_c 10.60266988 _cell_angle_alpha 78.68152348 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoP2NCl12 _chemical_formula_sum 'Mo4 P8 N4 Cl48' _cell_volume 1916.41166655 _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 Mo Mo0 1 0.89161800 0.15626700 0.80473200 1.0 Mo Mo1 1 0.60838200 0.15626700 0.30473200 1.0 Mo Mo2 1 0.10838200 0.84373300 0.19526800 1.0 Mo Mo3 1 0.39161800 0.84373300 0.69526800 1.0 P P4 1 0.33044400 0.31140000 0.12918400 1.0 P P5 1 0.66955600 0.68860000 0.87081600 1.0 P P6 1 0.89789600 0.44443200 0.26189700 1.0 P P7 1 0.39789600 0.55556800 0.23810300 1.0 P P8 1 0.16955600 0.31140000 0.62918400 1.0 P P9 1 0.60210400 0.44443200 0.76189700 1.0 P P10 1 0.83044400 0.68860000 0.37081600 1.0 P P11 1 0.10210400 0.55556800 0.73810300 1.0 N N12 1 0.62081900 0.55627800 0.85802800 1.0 N N13 1 0.37918100 0.44372200 0.14197200 1.0 N N14 1 0.87918100 0.55627800 0.35802800 1.0 N N15 1 0.12081900 0.44372200 0.64197200 1.0 Cl Cl16 1 0.32828500 0.68493400 0.28327100 1.0 Cl Cl17 1 0.74738800 0.59802300 0.41432400 1.0 Cl Cl18 1 0.03832800 0.70999600 0.66272000 1.0 Cl Cl19 1 0.79684400 0.12576500 0.91476600 1.0 Cl Cl20 1 0.89521100 0.87515300 0.81860100 1.0 Cl Cl21 1 0.60478900 0.87515300 0.31860100 1.0 Cl Cl22 1 0.33555900 0.81234100 0.89021500 1.0 Cl Cl23 1 0.56876600 0.56620400 0.59763100 1.0 Cl Cl24 1 0.75261200 0.59802300 0.91432400 1.0 Cl Cl25 1 0.43123400 0.43379600 0.40236900 1.0 Cl Cl26 1 0.11017400 0.56190300 0.21863700 1.0 Cl Cl27 1 0.68021300 0.85725200 0.71253300 1.0 Cl Cl28 1 0.83555900 0.18765900 0.60978500 1.0 Cl Cl29 1 0.82828500 0.31506600 0.21672900 1.0 Cl Cl30 1 0.01433600 0.82979900 0.30573900 1.0 Cl Cl31 1 0.70315600 0.12576500 0.41476600 1.0 Cl Cl32 1 0.94116300 0.13652800 0.00244400 1.0 Cl Cl33 1 0.64663200 0.80340300 0.00888600 1.0 Cl Cl34 1 0.18021300 0.14274800 0.78746700 1.0 Cl Cl35 1 0.51433600 0.17020100 0.19426100 1.0 Cl Cl36 1 0.10478900 0.12484700 0.18139900 1.0 Cl Cl37 1 0.67171500 0.31506600 0.71672900 1.0 Cl Cl38 1 0.61017400 0.43809700 0.28136300 1.0 Cl Cl39 1 0.66444100 0.18765900 0.10978500 1.0 Cl Cl40 1 0.81978700 0.85725200 0.21253300 1.0 Cl Cl41 1 0.35336800 0.19659700 0.99111400 1.0 Cl Cl42 1 0.96167200 0.29000400 0.33728000 1.0 Cl Cl43 1 0.20315600 0.87423500 0.08523400 1.0 Cl Cl44 1 0.55883700 0.13652800 0.50244400 1.0 Cl Cl45 1 0.46167200 0.70999600 0.16272000 1.0 Cl Cl46 1 0.16444100 0.81234100 0.39021500 1.0 Cl Cl47 1 0.39521100 0.12484700 0.68139900 1.0 Cl Cl48 1 0.05883700 0.86347200 0.99755600 1.0 Cl Cl49 1 0.48566400 0.82979900 0.80573900 1.0 Cl Cl50 1 0.29684400 0.87423500 0.58523400 1.0 Cl Cl51 1 0.98566400 0.17020100 0.69426100 1.0 Cl Cl52 1 0.25261200 0.40197700 0.58567600 1.0 Cl Cl53 1 0.93123400 0.56620400 0.09763100 1.0 Cl Cl54 1 0.14663200 0.19659700 0.49111400 1.0 Cl Cl55 1 0.88982600 0.43809700 0.78136300 1.0 Cl Cl56 1 0.31978700 0.14274800 0.28746700 1.0 Cl Cl57 1 0.06876600 0.43379600 0.90236900 1.0 Cl Cl58 1 0.17171500 0.68493400 0.78327100 1.0 Cl Cl59 1 0.44116300 0.86347200 0.49755600 1.0 Cl Cl60 1 0.85336800 0.80340300 0.50888600 1.0 Cl Cl61 1 0.24738800 0.40197700 0.08567600 1.0 Cl Cl62 1 0.53832800 0.29000400 0.83728000 1.0 Cl Cl63 1 0.38982600 0.56190300 0.71863700 1.0