# generated using pymatgen data_K2NbCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.33102170 _cell_length_b 7.55478606 _cell_length_c 41.54384005 _cell_angle_alpha 91.12782100 _cell_angle_beta 97.94122719 _cell_angle_gamma 82.38866405 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2NbCl3 _chemical_formula_sum 'K20 Nb10 Cl30' _cell_volume 2258.73177945 _cell_formula_units_Z 10 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 K K0 1 0.19719019 0.11214122 0.17272593 1.0 K K1 1 0.94403237 0.01213543 0.55699494 1.0 K K2 1 0.03612791 0.06331962 0.35794250 1.0 K K3 1 -0.00440390 0.00807420 0.75817602 1.0 K K4 1 0.95001826 0.96997614 0.95665542 1.0 K K5 1 0.53760866 0.51880591 0.05263755 1.0 K K6 1 0.60862700 0.56644700 0.25326807 1.0 K K7 1 0.46645792 0.53447493 0.43460933 1.0 K K8 1 0.60095618 0.52924960 0.65094700 1.0 K K9 1 0.51433587 0.49754947 0.84567212 1.0 K K10 1 0.45849674 0.49715429 0.15904440 1.0 K K11 1 0.30745686 0.45239013 0.32250672 1.0 K K12 1 0.53108274 0.56706357 0.54516043 1.0 K K13 1 0.61120185 0.51413023 0.74647785 1.0 K K14 1 0.56814450 0.52780652 0.94919629 1.0 K K15 1 0.95106617 0.01854323 0.06239287 1.0 K K16 1 0.01153011 0.09653195 0.25949780 1.0 K K17 1 0.02331555 0.09514022 0.44663205 1.0 K K18 1 0.95433808 0.00293969 0.65243965 1.0 K K19 1 0.98108309 0.97773898 0.85551902 1.0 Nb Nb20 1 0.47634202 0.04011309 -0.00043276 1.0 Nb Nb21 1 0.71824357 0.00254516 0.15428969 1.0 Nb Nb22 1 0.58849190 0.82657206 0.35698028 1.0 Nb Nb23 1 0.44492821 0.01539886 0.60513695 1.0 Nb Nb24 1 0.49623055 0.98835970 0.78969333 1.0 Nb Nb25 1 0.97385598 0.47956148 0.11405803 1.0 Nb Nb26 1 0.77826366 0.55308620 0.35903724 1.0 Nb Nb27 1 0.01131222 0.52198454 0.50468750 1.0 Nb Nb28 1 0.10782172 0.50571182 0.72813131 1.0 Nb Nb29 1 0.03526285 0.47090842 0.91347141 1.0 Cl Cl30 1 0.25444091 0.68165292 0.89778098 1.0 Cl Cl31 1 0.30075779 0.87702956 0.03499403 1.0 Cl Cl32 1 0.34258484 0.93458293 0.30898507 1.0 Cl Cl33 1 0.36984181 0.88597575 0.40028726 1.0 Cl Cl34 1 0.35884436 0.98622351 0.54407933 1.0 Cl Cl35 1 0.36615940 0.89329432 0.65506071 1.0 Cl Cl36 1 0.24803113 0.17205780 0.81627596 1.0 Cl Cl37 1 0.26304731 0.23566815 0.95438742 1.0 Cl Cl38 1 0.74340295 0.25046611 0.11366605 1.0 Cl Cl39 1 0.77762053 0.33095078 0.30959826 1.0 Cl Cl40 1 0.79945996 0.29022821 0.50027645 1.0 Cl Cl41 1 0.78679800 0.25657699 0.90370627 1.0 Cl Cl42 1 0.87802831 0.29049812 0.70315246 1.0 Cl Cl43 1 0.74516669 0.23122363 0.19991591 1.0 Cl Cl44 1 0.73018404 0.24672729 0.00231850 1.0 Cl Cl45 1 0.65847673 0.25002458 0.59570279 1.0 Cl Cl46 1 0.68804447 0.30240296 0.39060150 1.0 Cl Cl47 1 0.71633162 0.22569886 0.80072603 1.0 Cl Cl48 1 0.66483181 0.78042132 0.19544633 1.0 Cl Cl49 1 0.73712188 0.77780617 0.00910281 1.0 Cl Cl50 1 0.74362289 0.76799707 0.60170039 1.0 Cl Cl51 1 0.84848588 0.78611277 0.40390904 1.0 Cl Cl52 1 0.77745797 0.75453734 0.79800381 1.0 Cl Cl53 1 0.76862352 0.77618928 0.10924293 1.0 Cl Cl54 1 0.84403995 0.78678569 0.31763429 1.0 Cl Cl55 1 0.85615055 0.81956760 0.49181846 1.0 Cl Cl56 1 0.86000992 0.74874135 0.70399473 1.0 Cl Cl57 1 0.77494825 0.72355965 0.89771928 1.0 Cl Cl58 1 0.25377219 0.37856387 0.23514610 1.0 Cl Cl59 1 0.14829554 0.40858178 0.38633791 1.0