# generated using pymatgen data_CsTi(NbCl3)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.20573356 _cell_length_b 9.20573356 _cell_length_c 17.19844900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999686 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTi(NbCl3)6 _chemical_formula_sum 'Cs2 Ti2 Nb12 Cl36' _cell_volume 1262.22486336 _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 Cs Cs0 1 0.33333300 0.66666700 0.75000000 1.0 Cs Cs1 1 0.66666700 0.33333300 0.25000000 1.0 Ti Ti2 1 0.33333300 0.66666700 0.25000000 1.0 Ti Ti3 1 0.66666700 0.33333300 0.75000000 1.0 Nb Nb4 1 0.04613200 0.84394000 0.43056000 1.0 Nb Nb5 1 0.15606000 0.95386800 0.06944000 1.0 Nb Nb6 1 0.04613200 0.20219200 0.06944000 1.0 Nb Nb7 1 0.15606000 0.20219200 0.43056000 1.0 Nb Nb8 1 0.20219200 0.15606000 0.93056000 1.0 Nb Nb9 1 0.20219200 0.04613200 0.56944000 1.0 Nb Nb10 1 0.79780800 0.95386800 0.43056000 1.0 Nb Nb11 1 0.79780800 0.84394000 0.06944000 1.0 Nb Nb12 1 0.84394000 0.79780800 0.56944000 1.0 Nb Nb13 1 0.95386800 0.79780800 0.93056000 1.0 Nb Nb14 1 0.84394000 0.04613200 0.93056000 1.0 Nb Nb15 1 0.95386800 0.15606000 0.56944000 1.0 Cl Cl16 1 0.05379000 0.81279800 0.66215600 1.0 Cl Cl17 1 0.18720200 0.94621000 0.83784400 1.0 Cl Cl18 1 0.13602100 0.71295100 0.99795600 1.0 Cl Cl19 1 0.10291700 0.64191300 0.33376600 1.0 Cl Cl20 1 0.28704900 0.86397900 0.50204400 1.0 Cl Cl21 1 0.10291700 0.46100300 0.16623400 1.0 Cl Cl22 1 0.35808700 0.89708300 0.16623400 1.0 Cl Cl23 1 0.13602100 0.42307000 0.50204400 1.0 Cl Cl24 1 0.05379000 0.24099100 0.83784400 1.0 Cl Cl25 1 0.18720200 0.24099100 0.66215600 1.0 Cl Cl26 1 0.28704900 0.42307000 0.99795600 1.0 Cl Cl27 1 0.53899700 0.89708300 0.33376600 1.0 Cl Cl28 1 0.35808700 0.46100300 0.33376600 1.0 Cl Cl29 1 0.57693000 0.86397900 0.99795600 1.0 Cl Cl30 1 0.24099100 0.18720200 0.16215600 1.0 Cl Cl31 1 0.24099100 0.05379000 0.33784400 1.0 Cl Cl32 1 0.53899700 0.64191300 0.16623400 1.0 Cl Cl33 1 0.57693000 0.71295100 0.50204400 1.0 Cl Cl34 1 0.42307000 0.28704900 0.49795600 1.0 Cl Cl35 1 0.46100300 0.35808700 0.83376600 1.0 Cl Cl36 1 0.75900900 0.94621000 0.66215600 1.0 Cl Cl37 1 0.75900900 0.81279800 0.83784400 1.0 Cl Cl38 1 0.42307000 0.13602100 0.00204400 1.0 Cl Cl39 1 0.64191300 0.53899700 0.66623400 1.0 Cl Cl40 1 0.46100300 0.10291700 0.66623400 1.0 Cl Cl41 1 0.71295100 0.57693000 0.00204400 1.0 Cl Cl42 1 0.81279800 0.75900900 0.33784400 1.0 Cl Cl43 1 0.94621000 0.75900900 0.16215600 1.0 Cl Cl44 1 0.86397900 0.57693000 0.49795600 1.0 Cl Cl45 1 0.64191300 0.10291700 0.83376600 1.0 Cl Cl46 1 0.89708300 0.53899700 0.83376600 1.0 Cl Cl47 1 0.71295100 0.13602100 0.49795600 1.0 Cl Cl48 1 0.89708300 0.35808700 0.66623400 1.0 Cl Cl49 1 0.86397900 0.28704900 0.00204400 1.0 Cl Cl50 1 0.81279800 0.05379000 0.16215600 1.0 Cl Cl51 1 0.94621000 0.18720200 0.33784400 1.0