# generated using pymatgen data_NdBC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.44645864 _cell_length_b 8.49625291 _cell_length_c 12.27636444 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdBC _chemical_formula_sum 'Nd20 B20 C20' _cell_volume 880.99179566 _cell_formula_units_Z 20 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 Nd Nd0 1 0.84219874 0.09344965 0.09544884 1.0 Nd Nd1 1 0.45163019 0.90322026 0.14019934 1.0 Nd Nd2 1 0.25483179 0.71106604 0.67399915 1.0 Nd Nd3 1 0.33939447 0.00888649 0.42070630 1.0 Nd Nd4 1 0.74516821 0.21106604 0.82600085 1.0 Nd Nd5 1 0.56310535 0.80102983 0.86560201 1.0 Nd Nd6 1 0.24516821 0.28893396 0.17399915 1.0 Nd Nd7 1 0.83939447 0.49111351 0.57929370 1.0 Nd Nd8 1 0.43689465 0.30102983 0.63439799 1.0 Nd Nd9 1 0.34219874 0.40655035 0.90455116 1.0 Nd Nd10 1 0.15780126 0.59344965 0.40455116 1.0 Nd Nd11 1 0.93689465 0.19897017 0.36560201 1.0 Nd Nd12 1 0.06310535 0.69897017 0.13439799 1.0 Nd Nd13 1 0.65780126 0.90655035 0.59544884 1.0 Nd Nd14 1 0.04836981 0.09677974 0.64019934 1.0 Nd Nd15 1 0.75483179 0.78893396 0.32600085 1.0 Nd Nd16 1 0.16060553 0.99111351 0.92070630 1.0 Nd Nd17 1 0.54836981 0.40322026 0.35980066 1.0 Nd Nd18 1 0.66060553 0.50888649 0.07929370 1.0 Nd Nd19 1 0.95163019 0.59677974 0.85980066 1.0 B B20 1 0.06157881 0.29732279 0.82109427 1.0 B B21 1 0.51788590 0.61025356 0.54082832 1.0 B B22 1 0.11620626 0.39643517 0.71341976 1.0 B B23 1 0.68302079 0.19156317 0.50828226 1.0 B B24 1 0.40500891 0.02324139 0.73995272 1.0 B B25 1 0.18302079 0.30843683 0.49171774 1.0 B B26 1 0.38379374 0.60356483 0.21341976 1.0 B B27 1 0.48211410 0.11025356 0.95917168 1.0 B B28 1 0.88379374 0.89643517 0.78658024 1.0 B B29 1 0.98211410 0.38974644 0.04082832 1.0 B B30 1 0.09499109 0.97675861 0.23995272 1.0 B B31 1 0.61620626 0.10356483 0.28658024 1.0 B B32 1 0.01788590 0.88974644 0.45917168 1.0 B B33 1 0.93842119 0.79732279 0.67890573 1.0 B B34 1 0.59499109 0.52324139 0.76004728 1.0 B B35 1 0.81697921 0.80843683 0.00828226 1.0 B B36 1 0.43842119 0.70267721 0.32109427 1.0 B B37 1 0.90500891 0.47675861 0.26004728 1.0 B B38 1 0.56157881 0.20267721 0.17890573 1.0 B B39 1 0.31697921 0.69156317 0.99171774 1.0 C C40 1 0.47550458 0.69497259 0.43939885 1.0 C C41 1 0.14486050 0.39549887 0.59304892 1.0 C C42 1 0.85437204 0.49712883 0.37325968 1.0 C C43 1 0.24438950 0.29870156 0.38077923 1.0 C C44 1 0.75561050 0.79870156 0.11922077 1.0 C C45 1 0.55579377 0.61007682 0.65866275 1.0 C C46 1 0.05579377 0.88992318 0.34133725 1.0 C C47 1 0.64486050 0.10450113 0.40695108 1.0 C C48 1 0.97550458 0.80502741 0.56060115 1.0 C C49 1 0.14562796 0.99712883 0.12674032 1.0 C C50 1 0.25561050 0.70129844 0.88077923 1.0 C C51 1 0.94420623 0.38992318 0.15866275 1.0 C C52 1 0.35513950 0.60450113 0.09304892 1.0 C C53 1 0.52449542 0.19497259 0.06060115 1.0 C C54 1 0.85513950 0.89549887 0.90695108 1.0 C C55 1 0.02449542 0.30502741 0.93939885 1.0 C C56 1 0.64562796 0.50287117 0.87325968 1.0 C C57 1 0.74438950 0.20129844 0.61922077 1.0 C C58 1 0.44420623 0.11007682 0.84133725 1.0 C C59 1 0.35437204 0.00287117 0.62674032 1.0