# generated using pymatgen data_Ba6Cu34S27 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.22149200 _cell_length_b 12.50998081 _cell_length_c 12.57160652 _cell_angle_alpha 114.09704559 _cell_angle_beta 103.94350165 _cell_angle_gamma 103.74241842 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba6Cu34S27 _chemical_formula_sum 'Ba6 Cu34 S27' _cell_volume 1188.92383602 _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 Ba Ba0 1 0.30327000 0.25979900 0.05728600 1.0 Ba Ba1 1 0.73982300 0.04037200 0.77831400 1.0 Ba Ba2 1 0.96815900 0.22702000 0.27809200 1.0 Ba Ba3 1 0.03566500 0.77984900 0.72967900 1.0 Ba Ba4 1 0.25423900 0.96002600 0.21262700 1.0 Ba Ba5 1 0.69078300 0.73107400 0.94093900 1.0 Cu Cu6 1 0.94559500 0.80288400 0.32672400 1.0 Cu Cu7 1 0.38401300 0.32347100 0.52658200 1.0 Cu Cu8 1 0.98877900 0.61208500 0.07150400 1.0 Cu Cu9 1 0.51930400 0.41240700 0.90179000 1.0 Cu Cu10 1 0.69218800 0.54028700 0.24610000 1.0 Cu Cu11 1 0.08460900 0.07233900 0.46240200 1.0 Cu Cu12 1 0.56105100 0.24760100 0.70490800 1.0 Cu Cu13 1 0.80321000 0.40804600 0.05302000 1.0 Cu Cu14 1 0.89607300 0.51169600 0.41119000 1.0 Cu Cu15 1 0.62198000 0.53250900 0.60484300 1.0 Cu Cu16 1 0.24410700 0.03984700 0.64033000 1.0 Cu Cu17 1 0.60365600 0.33133000 0.39149200 1.0 Cu Cu18 1 0.66030700 0.19248400 0.04213900 1.0 Cu Cu19 1 0.38132000 0.90291900 0.49003100 1.0 Cu Cu20 1 0.38432000 0.02907500 0.84326900 1.0 Cu Cu21 1 0.85808200 0.47470900 0.79795100 1.0 Cu Cu22 1 0.85775500 0.28971400 0.54649000 1.0 Cu Cu23 1 0.14000200 0.70977300 0.45103100 1.0 Cu Cu24 1 0.14263500 0.52764400 0.20228300 1.0 Cu Cu25 1 0.62339300 0.97036700 0.15756100 1.0 Cu Cu26 1 0.61520400 0.09529500 0.50624000 1.0 Cu Cu27 1 0.34841700 0.80912600 0.95788000 1.0 Cu Cu28 1 0.39627000 0.66889800 0.60861400 1.0 Cu Cu29 1 0.75624400 0.95995400 0.36116300 1.0 Cu Cu30 1 0.37659500 0.46678800 0.39483600 1.0 Cu Cu31 1 0.10233800 0.48931000 0.58971300 1.0 Cu Cu32 1 0.19794900 0.59414400 0.94743900 1.0 Cu Cu33 1 0.43760100 0.75015000 0.29341900 1.0 Cu Cu34 1 0.91534200 0.92815500 0.53863200 1.0 Cu Cu35 1 0.30782800 0.45915100 0.75458000 1.0 Cu Cu36 1 0.47949100 0.58594700 0.09864300 1.0 Cu Cu37 1 0.01045800 0.38815700 0.92718700 1.0 Cu Cu38 1 0.61529500 0.67402500 0.47204500 1.0 Cu Cu39 1 0.05309700 0.19627900 0.67482000 1.0 S S40 1 0.56034300 0.44334700 0.73097200 1.0 S S41 1 0.73147300 0.57510300 0.08647600 1.0 S S42 1 0.87985600 0.71268800 0.44231900 1.0 S S43 1 0.35614700 0.09096700 0.51645600 1.0 S S44 1 0.53928900 0.22211500 0.87816100 1.0 S S45 1 0.07584700 0.05961000 0.74470000 1.0 S S46 1 0.68279700 0.34709100 0.22861100 1.0 S S47 1 0.98837700 0.32170200 0.06682400 1.0 S S48 1 0.83605100 0.47788500 0.56794800 1.0 S S49 1 0.33068600 0.26004300 0.32236200 1.0 S S50 1 0.17094700 0.73520600 0.28315700 1.0 S S51 1 0.34513400 0.87036000 0.65098500 1.0 S S52 1 0.31841300 0.99039900 0.98805300 1.0 S S53 1 0.70391600 0.00999800 0.01213100 1.0 S S54 1 0.65362000 0.12937200 0.34686000 1.0 S S55 1 0.93633000 0.00736100 0.00934300 1.0 S S56 1 0.82844200 0.26669200 0.71564900 1.0 S S57 1 0.66818800 0.73901500 0.67655200 1.0 S S58 1 0.16417300 0.52365100 0.43328600 1.0 S S59 1 0.01127000 0.68108600 0.93371500 1.0 S S60 1 0.31681200 0.65149900 0.77072400 1.0 S S61 1 0.92274500 0.93974500 0.25722700 1.0 S S62 1 0.46153000 0.77661800 0.12033800 1.0 S S63 1 0.64154100 0.90770900 0.48173900 1.0 S S64 1 0.11955100 0.28728400 0.56000000 1.0 S S65 1 0.26769800 0.42476400 0.91417900 1.0 S S66 1 0.43787200 0.55398300 0.26744600 1.0