# generated using pymatgen data_TaCoN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93236043 _cell_length_b 11.61341919 _cell_length_c 10.07857461 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCoN2 _chemical_formula_sum 'Ta16 Co16 N32' _cell_volume 694.36328145 _cell_formula_units_Z 16 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 0.76313329 0.09391253 0.31249423 1.0 Ta Ta1 1 0.26313329 0.40608747 0.68750577 1.0 Ta Ta2 1 0.23686671 0.59391253 0.18750577 1.0 Ta Ta3 1 0.73686671 0.90608747 0.81249423 1.0 Ta Ta4 1 0.23686671 0.90608747 0.68750577 1.0 Ta Ta5 1 0.73686671 0.59391253 0.31249423 1.0 Ta Ta6 1 0.76313329 0.40608747 0.81249423 1.0 Ta Ta7 1 0.26313329 0.09391253 0.18750577 1.0 Ta Ta8 1 0.86102247 0.32248635 0.47708892 1.0 Ta Ta9 1 0.36102247 0.17751365 0.52291108 1.0 Ta Ta10 1 0.13897753 0.82248635 0.02291108 1.0 Ta Ta11 1 0.63897753 0.67751365 0.97708892 1.0 Ta Ta12 1 0.13897753 0.67751365 0.52291108 1.0 Ta Ta13 1 0.63897753 0.82248635 0.47708892 1.0 Ta Ta14 1 0.86102247 0.17751365 0.97708892 1.0 Ta Ta15 1 0.36102247 0.32248635 0.02291108 1.0 Co Co16 1 0.14612126 0.99107285 0.41792554 1.0 Co Co17 1 0.64612126 0.50892715 0.58207446 1.0 Co Co18 1 0.85387874 0.49107285 0.08207446 1.0 Co Co19 1 0.35387874 0.00892715 0.91792554 1.0 Co Co20 1 0.85387874 0.00892715 0.58207446 1.0 Co Co21 1 0.35387874 0.49107285 0.41792554 1.0 Co Co22 1 0.14612126 0.50892715 0.91792554 1.0 Co Co23 1 0.64612126 0.99107285 0.08207446 1.0 Co Co24 1 0.20329372 0.33436105 0.27431183 1.0 Co Co25 1 0.70329372 0.16563895 0.72568817 1.0 Co Co26 1 0.79670628 0.83436105 0.22568817 1.0 Co Co27 1 0.29670628 0.66563895 0.77431183 1.0 Co Co28 1 0.79670628 0.66563895 0.72568817 1.0 Co Co29 1 0.29670628 0.83436105 0.27431183 1.0 Co Co30 1 0.20329372 0.16563895 0.77431183 1.0 Co Co31 1 0.70329372 0.33436105 0.22568817 1.0 N N32 1 0.22249177 0.32751501 0.47338535 1.0 N N33 1 0.72249177 0.17248499 0.52661465 1.0 N N34 1 0.77750823 0.82751501 0.02661465 1.0 N N35 1 0.27750823 0.67248499 0.97338535 1.0 N N36 1 0.77750823 0.67248499 0.52661465 1.0 N N37 1 0.27750823 0.82751501 0.47338535 1.0 N N38 1 0.22249177 0.17248499 0.97338535 1.0 N N39 1 0.72249177 0.32751501 0.02661465 1.0 N N40 1 0.64921864 0.43635402 0.38757885 1.0 N N41 1 0.14921864 0.06364598 0.61242115 1.0 N N42 1 0.35078136 0.93635402 0.11242115 1.0 N N43 1 0.85078136 0.56364598 0.88757885 1.0 N N44 1 0.35078136 0.56364598 0.61242115 1.0 N N45 1 0.85078136 0.93635402 0.38757885 1.0 N N46 1 0.64921864 0.06364598 0.88757885 1.0 N N47 1 0.14921864 0.43635402 0.11242115 1.0 N N48 1 0.94544457 0.24589977 0.29556171 1.0 N N49 1 0.44544457 0.25410023 0.70443829 1.0 N N50 1 0.05455543 0.74589977 0.20443829 1.0 N N51 1 0.55455543 0.75410023 0.79556171 1.0 N N52 1 0.05455543 0.75410023 0.70443829 1.0 N N53 1 0.55455543 0.74589977 0.29556171 1.0 N N54 1 0.94544457 0.25410023 0.79556171 1.0 N N55 1 0.44544457 0.24589977 0.20443829 1.0 N N56 1 0.57963798 0.56574923 0.13534813 1.0 N N57 1 0.07963798 0.93425077 0.86465187 1.0 N N58 1 0.42036202 0.06574923 0.36465187 1.0 N N59 1 0.92036202 0.43425077 0.63534813 1.0 N N60 1 0.42036202 0.43425077 0.86465187 1.0 N N61 1 0.92036202 0.06574923 0.13534813 1.0 N N62 1 0.57963798 0.93425077 0.63534813 1.0 N N63 1 0.07963798 0.56574923 0.36465187 1.0