# generated using pymatgen data_Cr3C8(NCl2)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.99743700 _cell_length_b 11.68704200 _cell_length_c 19.98013200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3C8(NCl2)6 _chemical_formula_sum 'Cr6 C16 N12 Cl24' _cell_volume 1633.96201030 _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 Cr Cr0 1 0.50000000 0.50000000 0.50000000 1.0 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1.0 Cr Cr2 1 0.50000000 0.65752700 0.38402300 1.0 Cr Cr3 1 0.50000000 0.34247300 0.61597700 1.0 Cr Cr4 1 0.00000000 0.15752600 0.11597700 1.0 Cr Cr5 1 0.00000000 0.84247300 0.88402300 1.0 C C6 1 0.50000000 0.07924000 0.20023900 1.0 C C7 1 0.50000000 0.92076000 0.79976100 1.0 C C8 1 0.00000000 0.57924000 0.29976100 1.0 C C9 1 0.00000000 0.42076000 0.70023900 1.0 C C10 1 0.50000000 0.90193300 0.12798300 1.0 C C11 1 0.50000000 0.09806700 0.87201700 1.0 C C12 1 0.00000000 0.40193300 0.37201700 1.0 C C13 1 0.00000000 0.59806700 0.62798300 1.0 C C14 1 0.50000000 0.38857400 0.06290600 1.0 C C15 1 0.50000000 0.61142600 0.93709400 1.0 C C16 1 0.00000000 0.88857400 0.43709400 1.0 C C17 1 0.00000000 0.11142600 0.56290600 1.0 C C18 1 0.50000000 0.40660300 0.18801100 1.0 C C19 1 0.50000000 0.59339700 0.81198900 1.0 C C20 1 0.00000000 0.90660300 0.31198900 1.0 C C21 1 0.00000000 0.09339700 0.68801100 1.0 N N22 1 0.50000000 0.98638600 0.16249300 1.0 N N23 1 0.50000000 0.01361400 0.83750700 1.0 N N24 1 0.00000000 0.48638600 0.33750700 1.0 N N25 1 0.00000000 0.51361400 0.66249300 1.0 N N26 1 0.50000000 0.39826700 0.12565900 1.0 N N27 1 0.50000000 0.60173300 0.87434100 1.0 N N28 1 0.00000000 0.89826700 0.37434100 1.0 N N29 1 0.00000000 0.10173300 0.62565900 1.0 N N30 1 0.50000000 0.15212300 0.42418800 1.0 N N31 1 0.50000000 0.84787700 0.57581200 1.0 N N32 1 0.00000000 0.65212300 0.07581200 1.0 N N33 1 0.00000000 0.34787700 0.92418800 1.0 Cl Cl34 1 0.79134000 0.64406200 0.27703300 1.0 Cl Cl35 1 0.79134000 0.35593800 0.72296700 1.0 Cl Cl36 1 0.70866000 0.14406200 0.22296700 1.0 Cl Cl37 1 0.70866000 0.85593800 0.77703300 1.0 Cl Cl38 1 0.20866000 0.35593800 0.72296700 1.0 Cl Cl39 1 0.20866000 0.64406200 0.27703300 1.0 Cl Cl40 1 0.29134000 0.85593800 0.77703300 1.0 Cl Cl41 1 0.29134000 0.14406200 0.22296700 1.0 Cl Cl42 1 0.50000000 0.45376100 0.38472700 1.0 Cl Cl43 1 0.50000000 0.54623900 0.61527300 1.0 Cl Cl44 1 0.00000000 0.95376100 0.11527300 1.0 Cl Cl45 1 0.00000000 0.04623900 0.88472700 1.0 Cl Cl46 1 0.73071400 0.64054900 0.46828500 1.0 Cl Cl47 1 0.73071400 0.35945100 0.53171500 1.0 Cl Cl48 1 0.76928600 0.14054900 0.03171500 1.0 Cl Cl49 1 0.76928600 0.85945100 0.96828500 1.0 Cl Cl50 1 0.26928600 0.35945100 0.53171500 1.0 Cl Cl51 1 0.26928600 0.64054900 0.46828500 1.0 Cl Cl52 1 0.23071400 0.85945100 0.96828500 1.0 Cl Cl53 1 0.23071400 0.14054900 0.03171500 1.0 Cl Cl54 1 0.50000000 0.84400700 0.36120900 1.0 Cl Cl55 1 0.50000000 0.15599300 0.63879100 1.0 Cl Cl56 1 0.00000000 0.34400700 0.13879100 1.0 Cl Cl57 1 0.00000000 0.65599300 0.86120900 1.0