# generated using pymatgen data_TaCN(ClO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.10152648 _cell_length_b 14.10152648 _cell_length_c 14.10152648 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCN(ClO)2 _chemical_formula_sum 'Ta12 C12 N12 Cl24 O24' _cell_volume 1982.82042572 _cell_formula_units_Z 12 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 Ta Ta0 1 0.35785000 0.35785000 0.14215000 1.0 Ta Ta1 1 0.14215000 0.35785000 0.14215000 1.0 Ta Ta2 1 0.14215000 0.35785000 0.35785000 1.0 Ta Ta3 1 0.89215000 0.89215000 0.10785000 1.0 Ta Ta4 1 0.10785000 0.89215000 0.10785000 1.0 Ta Ta5 1 0.10785000 0.89215000 0.89215000 1.0 Ta Ta6 1 0.14215000 0.14215000 0.35785000 1.0 Ta Ta7 1 0.35785000 0.14215000 0.14215000 1.0 Ta Ta8 1 0.10785000 0.10785000 0.89215000 1.0 Ta Ta9 1 0.89215000 0.10785000 0.10785000 1.0 Ta Ta10 1 0.35785000 0.14215000 0.35785000 1.0 Ta Ta11 1 0.89215000 0.10785000 0.89215000 1.0 C C12 1 0.46757500 0.46757500 0.03242500 1.0 C C13 1 0.03242500 0.46757500 0.03242500 1.0 C C14 1 0.03242500 0.46757500 0.46757500 1.0 C C15 1 0.78242500 0.78242500 0.21757500 1.0 C C16 1 0.21757500 0.78242500 0.21757500 1.0 C C17 1 0.21757500 0.78242500 0.78242500 1.0 C C18 1 0.03242500 0.03242500 0.46757500 1.0 C C19 1 0.46757500 0.03242500 0.03242500 1.0 C C20 1 0.21757500 0.21757500 0.78242500 1.0 C C21 1 0.78242500 0.21757500 0.21757500 1.0 C C22 1 0.46757500 0.03242500 0.46757500 1.0 C C23 1 0.78242500 0.21757500 0.78242500 1.0 N N24 1 0.52641000 0.52641000 0.97359000 1.0 N N25 1 0.97359000 0.52641000 0.97359000 1.0 N N26 1 0.97359000 0.52641000 0.52641000 1.0 N N27 1 0.72359000 0.72359000 0.27641000 1.0 N N28 1 0.27641000 0.72359000 0.27641000 1.0 N N29 1 0.27641000 0.72359000 0.72359000 1.0 N N30 1 0.97359000 0.97359000 0.52641000 1.0 N N31 1 0.52641000 0.97359000 0.97359000 1.0 N N32 1 0.27641000 0.27641000 0.72359000 1.0 N N33 1 0.72359000 0.27641000 0.27641000 1.0 N N34 1 0.52641000 0.97359000 0.52641000 1.0 N N35 1 0.72359000 0.27641000 0.72359000 1.0 Cl Cl36 1 0.25067000 0.49151700 0.00442100 1.0 Cl Cl37 1 0.00442100 0.49151700 0.25339200 1.0 Cl Cl38 1 0.25339200 0.49151700 0.25067000 1.0 Cl Cl39 1 0.99933000 0.75848300 0.99660800 1.0 Cl Cl40 1 0.99660800 0.75848300 0.24557900 1.0 Cl Cl41 1 0.24557900 0.75848300 0.99933000 1.0 Cl Cl42 1 0.00442100 0.25339200 0.25067000 1.0 Cl Cl43 1 0.25339200 0.25067000 0.00442100 1.0 Cl Cl44 1 0.25067000 0.00442100 0.25339200 1.0 Cl Cl45 1 0.99660800 0.24557900 0.99933000 1.0 Cl Cl46 1 0.24557900 0.99933000 0.99660800 1.0 Cl Cl47 1 0.99933000 0.99660800 0.24557900 1.0 Cl Cl48 1 0.25339200 0.00442100 0.49151700 1.0 Cl Cl49 1 0.25067000 0.25339200 0.49151700 1.0 Cl Cl50 1 0.00442100 0.25067000 0.49151700 1.0 Cl Cl51 1 0.24557900 0.99660800 0.75848300 1.0 Cl Cl52 1 0.99933000 0.24557900 0.75848300 1.0 Cl Cl53 1 0.99660800 0.99933000 0.75848300 1.0 Cl Cl54 1 0.49151700 0.25067000 0.25339200 1.0 Cl Cl55 1 0.49151700 0.00442100 0.25067000 1.0 Cl Cl56 1 0.49151700 0.25339200 0.00442100 1.0 Cl Cl57 1 0.75848300 0.99933000 0.24557900 1.0 Cl Cl58 1 0.75848300 0.99660800 0.99933000 1.0 Cl Cl59 1 0.75848300 0.24557900 0.99660800 1.0 O O60 1 0.52682900 0.81564400 0.76970800 1.0 O O61 1 0.76970800 0.81564400 0.88781900 1.0 O O62 1 0.88781900 0.81564400 0.52682900 1.0 O O63 1 0.72317100 0.43435600 0.36218100 1.0 O O64 1 0.36218100 0.43435600 0.48029200 1.0 O O65 1 0.48029200 0.43435600 0.72317100 1.0 O O66 1 0.76970800 0.88781900 0.52682900 1.0 O O67 1 0.88781900 0.52682900 0.76970800 1.0 O O68 1 0.52682900 0.76970800 0.88781900 1.0 O O69 1 0.36218100 0.48029200 0.72317100 1.0 O O70 1 0.48029200 0.72317100 0.36218100 1.0 O O71 1 0.72317100 0.36218100 0.48029200 1.0 O O72 1 0.88781900 0.76970800 0.81564400 1.0 O O73 1 0.52682900 0.88781900 0.81564400 1.0 O O74 1 0.76970800 0.52682900 0.81564400 1.0 O O75 1 0.48029200 0.36218100 0.43435600 1.0 O O76 1 0.72317100 0.48029200 0.43435600 1.0 O O77 1 0.36218100 0.72317100 0.43435600 1.0 O O78 1 0.81564400 0.52682900 0.88781900 1.0 O O79 1 0.81564400 0.76970800 0.52682900 1.0 O O80 1 0.81564400 0.88781900 0.76970800 1.0 O O81 1 0.43435600 0.72317100 0.48029200 1.0 O O82 1 0.43435600 0.36218100 0.72317100 1.0 O O83 1 0.43435600 0.48029200 0.36218100 1.0