# generated using pymatgen data_CrC6N12(ClO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.72945840 _cell_length_b 11.72945840 _cell_length_c 11.72945822 _cell_angle_alpha 110.79495642 _cell_angle_beta 110.79495642 _cell_angle_gamma 110.79496271 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrC6N12(ClO3)3 _chemical_formula_sum 'Cr2 C12 N24 Cl6 O18' _cell_volume 1177.45165145 _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 0.00000000 0.00000000 0.00000000 1.0 Cr Cr1 1 0.50000000 0.50000000 0.50000000 1.0 C C2 1 0.02944600 0.83785700 0.76527300 1.0 C C3 1 0.76527300 0.02944600 0.83785700 1.0 C C4 1 0.83785700 0.76527300 0.02944600 1.0 C C5 1 0.97055400 0.16214300 0.23472700 1.0 C C6 1 0.23472700 0.97055400 0.16214300 1.0 C C7 1 0.16214300 0.23472700 0.97055400 1.0 C C8 1 0.51917100 0.32919800 0.26435900 1.0 C C9 1 0.26435900 0.51917100 0.32919800 1.0 C C10 1 0.32919800 0.26435900 0.51917100 1.0 C C11 1 0.48082900 0.67080200 0.73564100 1.0 C C12 1 0.73564100 0.48082900 0.67080200 1.0 C C13 1 0.67080200 0.73564100 0.48082900 1.0 N N14 1 0.06354900 0.77426600 0.67444500 1.0 N N15 1 0.67444500 0.06354900 0.77426600 1.0 N N16 1 0.77426600 0.67444500 0.06354900 1.0 N N17 1 0.93645100 0.22573400 0.32555500 1.0 N N18 1 0.32555500 0.93645100 0.22573400 1.0 N N19 1 0.22573400 0.32555500 0.93645100 1.0 N N20 1 0.05044900 0.89454000 0.68744600 1.0 N N21 1 0.68744600 0.05044900 0.89454000 1.0 N N22 1 0.89454000 0.68744600 0.05044900 1.0 N N23 1 0.94955100 0.10546000 0.31255400 1.0 N N24 1 0.31255400 0.94955100 0.10546000 1.0 N N25 1 0.10546000 0.31255400 0.94955100 1.0 N N26 1 0.54353500 0.26062700 0.16571800 1.0 N N27 1 0.16571800 0.54353500 0.26062700 1.0 N N28 1 0.26062700 0.16571800 0.54353500 1.0 N N29 1 0.45646500 0.73937300 0.83428200 1.0 N N30 1 0.83428200 0.45646500 0.73937300 1.0 N N31 1 0.73937300 0.83428200 0.45646500 1.0 N N32 1 0.53167800 0.38167000 0.18131100 1.0 N N33 1 0.18131100 0.53167800 0.38167000 1.0 N N34 1 0.38167000 0.18131100 0.53167800 1.0 N N35 1 0.46832200 0.61833000 0.81868900 1.0 N N36 1 0.81868900 0.46832200 0.61833000 1.0 N N37 1 0.61833000 0.81868900 0.46832200 1.0 Cl Cl38 1 0.83158800 0.16521200 0.55748000 1.0 Cl Cl39 1 0.55748000 0.83158800 0.16521200 1.0 Cl Cl40 1 0.16521200 0.55748000 0.83158800 1.0 Cl Cl41 1 0.16841200 0.83478800 0.44252000 1.0 Cl Cl42 1 0.44252000 0.16841200 0.83478800 1.0 Cl Cl43 1 0.83478800 0.44252000 0.16841200 1.0 O O44 1 0.99829800 0.83789700 0.85670300 1.0 O O45 1 0.85670300 0.99829800 0.83789700 1.0 O O46 1 0.83789700 0.85670300 0.99829800 1.0 O O47 1 0.00170200 0.16210300 0.14329700 1.0 O O48 1 0.14329700 0.00170200 0.16210300 1.0 O O49 1 0.16210300 0.14329700 0.00170200 1.0 O O50 1 0.49674200 0.33364600 0.36162900 1.0 O O51 1 0.36162900 0.49674200 0.33364600 1.0 O O52 1 0.33364600 0.36162900 0.49674200 1.0 O O53 1 0.50325800 0.66635400 0.63837100 1.0 O O54 1 0.63837100 0.50325800 0.66635400 1.0 O O55 1 0.66635400 0.63837100 0.50325800 1.0 O O56 1 0.91416000 0.58104900 0.32534200 1.0 O O57 1 0.32534200 0.91416000 0.58104900 1.0 O O58 1 0.58104900 0.32534200 0.91416000 1.0 O O59 1 0.08584000 0.41895100 0.67465800 1.0 O O60 1 0.67465800 0.08584000 0.41895100 1.0 O O61 1 0.41895100 0.67465800 0.08584000 1.0