# generated using pymatgen data_Ta22(CuS12)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.30023918 _cell_length_b 13.30023918 _cell_length_c 28.23609611 _cell_angle_alpha 66.76051979 _cell_angle_beta 66.76051979 _cell_angle_gamma 14.38857177 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta22(CuS12)3 _chemical_formula_sum 'Ta22 Cu3 S36' _cell_volume 1138.82317697 _cell_formula_units_Z 1 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 0.11848500 0.11848500 0.00624700 1.0 Ta Ta1 1 0.56280000 0.56280000 0.11956700 1.0 Ta Ta2 1 0.00699000 0.00699000 0.23081800 1.0 Ta Ta3 1 0.32739000 0.32739000 0.10050500 1.0 Ta Ta4 1 0.45060500 0.45060500 0.34449300 1.0 Ta Ta5 1 0.77173300 0.77173300 0.21291800 1.0 Ta Ta6 1 0.89631600 0.89631600 0.45235600 1.0 Ta Ta7 1 0.21508700 0.21508700 0.32534200 1.0 Ta Ta8 1 0.21805400 0.21805400 0.56268300 1.0 Ta Ta9 1 0.34138000 0.34138000 0.56558600 1.0 Ta Ta10 1 0.65950500 0.65950500 0.43829200 1.0 Ta Ta11 1 0.67108000 0.67108000 0.65919500 1.0 Ta Ta12 1 0.78746000 0.78746000 0.67708800 1.0 Ta Ta13 1 0.10136300 0.10136300 0.54647700 1.0 Ta Ta14 1 0.23190500 0.23190500 0.78746000 1.0 Ta Ta15 1 0.54583700 0.54583700 0.65705900 1.0 Ta Ta16 1 0.55970200 0.55970200 0.88183400 1.0 Ta Ta17 1 0.10669700 0.10669700 0.78524000 1.0 Ta Ta18 1 0.67643200 0.67643200 0.89808200 1.0 Ta Ta19 1 0.99027900 0.99027900 0.76745400 1.0 Ta Ta20 1 0.43647600 0.43647600 0.87899800 1.0 Ta Ta21 1 0.88179300 0.88179300 0.99172700 1.0 Cu Cu22 1 0.22112000 0.22112000 0.09111800 1.0 Cu Cu23 1 0.66411100 0.66411100 0.20479700 1.0 Cu Cu24 1 0.10798500 0.10798500 0.31785300 1.0 S S25 1 0.30600100 0.30600100 0.02082000 1.0 S S26 1 0.42064100 0.42064100 0.03269200 1.0 S S27 1 0.74994700 0.74994700 0.13383100 1.0 S S28 1 0.86443500 0.86443500 0.14314000 1.0 S S29 1 0.02593400 0.02593400 0.07730900 1.0 S S30 1 0.13924900 0.13924900 0.08566300 1.0 S S31 1 0.19395800 0.19395800 0.24629200 1.0 S S32 1 0.30852600 0.30852600 0.25544500 1.0 S S33 1 0.46935900 0.46935900 0.18931700 1.0 S S34 1 0.58317200 0.58317200 0.19849400 1.0 S S35 1 0.63711100 0.63711100 0.36042200 1.0 S S36 1 0.75248100 0.75248100 0.36695300 1.0 S S37 1 0.91451400 0.91451400 0.30132300 1.0 S S38 1 0.02741600 0.02741600 0.31021100 1.0 S S39 1 0.08394000 0.08394000 0.46801100 1.0 S S40 1 0.19992700 0.19992700 0.47984000 1.0 S S41 1 0.35668700 0.35668700 0.41201600 1.0 S S42 1 0.47223200 0.47223200 0.42167800 1.0 S S43 1 0.52553700 0.52553700 0.57887600 1.0 S S44 1 0.64129700 0.64129700 0.58698900 1.0 S S45 1 0.79889200 0.79889200 0.52304700 1.0 S S46 1 0.91568100 0.91568100 0.53194800 1.0 S S47 1 0.97056400 0.97056400 0.68933600 1.0 S S48 1 0.09032200 0.09032200 0.69860900 1.0 S S49 1 0.24741000 0.24741000 0.63555800 1.0 S S50 1 0.36313400 0.36313400 0.64327100 1.0 S S51 1 0.41458800 0.41458800 0.80131300 1.0 S S52 1 0.53032300 0.53032300 0.80896900 1.0 S S53 1 0.68739900 0.68739900 0.74588200 1.0 S S54 1 0.80718500 0.80718500 0.75519100 1.0 S S55 1 0.86228700 0.86228700 0.91207100 1.0 S S56 1 0.97904600 0.97904600 0.92156100 1.0 S S57 1 0.13649700 0.13649700 0.85747800 1.0 S S58 1 0.25225800 0.25225800 0.86565000 1.0 S S59 1 0.57805100 0.57805100 0.96463700 1.0 S S60 1 0.69397400 0.69397400 0.97685700 1.0