# generated using pymatgen data_Nb12TlTe16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.82985341 _cell_length_b 10.82985341 _cell_length_c 14.65194900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999639 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb12TlTe16 _chemical_formula_sum 'Nb24 Tl2 Te32' _cell_volume 1488.23393108 _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 Nb Nb0 1 0.10140600 0.49109900 0.75075500 1.0 Nb Nb1 1 0.10174100 0.49054700 0.00000000 1.0 Nb Nb2 1 0.10140600 0.49109900 0.24924500 1.0 Nb Nb3 1 0.10140400 0.49244600 0.50000000 1.0 Nb Nb4 1 0.38969200 0.89859400 0.75075500 1.0 Nb Nb5 1 0.38880700 0.89825900 0.00000000 1.0 Nb Nb6 1 0.39104200 0.89859600 0.50000000 1.0 Nb Nb7 1 0.38969200 0.89859400 0.24924500 1.0 Nb Nb8 1 0.50890100 0.61030800 0.75075500 1.0 Nb Nb9 1 0.50945300 0.61119300 0.00000000 1.0 Nb Nb10 1 0.50890100 0.61030800 0.24924500 1.0 Nb Nb11 1 0.50755400 0.60895800 0.50000000 1.0 Nb Nb12 1 0.48711300 0.38514700 0.87555500 1.0 Nb Nb13 1 0.48711300 0.38514700 0.12444500 1.0 Nb Nb14 1 0.48552500 0.38427500 0.37504200 1.0 Nb Nb15 1 0.48552500 0.38427500 0.62495800 1.0 Nb Nb16 1 0.61485300 0.10196500 0.12444500 1.0 Nb Nb17 1 0.61485300 0.10196500 0.87555500 1.0 Nb Nb18 1 0.61572500 0.10125000 0.37504200 1.0 Nb Nb19 1 0.61572500 0.10125000 0.62495800 1.0 Nb Nb20 1 0.89803500 0.51288700 0.87555500 1.0 Nb Nb21 1 0.89803500 0.51288700 0.12444500 1.0 Nb Nb22 1 0.89875000 0.51447500 0.37504200 1.0 Nb Nb23 1 0.89875000 0.51447500 0.62495800 1.0 Tl Tl24 1 0.00000000 0.00000000 0.36624400 1.0 Tl Tl25 1 0.00000000 0.00000000 0.63375600 1.0 Te Te26 1 0.06622500 0.73038600 0.75112700 1.0 Te Te27 1 0.06652800 0.72929900 0.00000000 1.0 Te Te28 1 0.06622500 0.73038600 0.24887300 1.0 Te Te29 1 0.06619400 0.73307900 0.50000000 1.0 Te Te30 1 0.33333300 0.66666700 0.87472900 1.0 Te Te31 1 0.33333300 0.66666700 0.12527100 1.0 Te Te32 1 0.33333300 0.66666700 0.37529100 1.0 Te Te33 1 0.33333300 0.66666700 0.62470900 1.0 Te Te34 1 0.26961400 0.33584000 0.75112700 1.0 Te Te35 1 0.27070100 0.33722900 0.00000000 1.0 Te Te36 1 0.26961400 0.33584000 0.24887300 1.0 Te Te37 1 0.26692100 0.33311500 0.50000000 1.0 Te Te38 1 0.66416000 0.93377500 0.75112700 1.0 Te Te39 1 0.66277100 0.93347200 0.00000000 1.0 Te Te40 1 0.66416000 0.93377500 0.24887300 1.0 Te Te41 1 0.66688500 0.93380600 0.50000000 1.0 Te Te42 1 0.34076900 0.06617500 0.87535800 1.0 Te Te43 1 0.34076900 0.06617500 0.12464200 1.0 Te Te44 1 0.34234500 0.06565500 0.37495800 1.0 Te Te45 1 0.34234500 0.06565500 0.62504200 1.0 Te Te46 1 0.72540600 0.65923100 0.12464200 1.0 Te Te47 1 0.72540600 0.65923100 0.87535800 1.0 Te Te48 1 0.72331100 0.65765500 0.37495800 1.0 Te Te49 1 0.72331100 0.65765500 0.62504200 1.0 Te Te50 1 0.66666700 0.33333300 0.74934500 1.0 Te Te51 1 0.66666700 0.33333300 0.00000000 1.0 Te Te52 1 0.66666700 0.33333300 0.50000000 1.0 Te Te53 1 0.66666700 0.33333300 0.25065500 1.0 Te Te54 1 0.93382500 0.27459400 0.87535800 1.0 Te Te55 1 0.93434500 0.27668900 0.37495800 1.0 Te Te56 1 0.93434500 0.27668900 0.62504200 1.0 Te Te57 1 0.93382500 0.27459400 0.12464200 1.0