# generated using pymatgen data_CaSnS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.72622500 _cell_length_b 13.59435595 _cell_length_c 16.41044599 _cell_angle_alpha 97.20502740 _cell_angle_beta 92.21788564 _cell_angle_gamma 105.66275186 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSnS3 _chemical_formula_sum 'Ca18 Sn18 S54' _cell_volume 2491.74925889 _cell_formula_units_Z 18 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 Ca Ca0 1 0.53090100 0.12070400 0.95936500 1.0 Ca Ca1 1 0.28439100 0.11206200 0.24693900 1.0 Ca Ca2 1 0.97020200 0.18666300 0.61643700 1.0 Ca Ca3 1 0.10281400 0.87162600 0.41443000 1.0 Ca Ca4 1 0.72637100 0.89377300 0.75147300 1.0 Ca Ca5 1 0.43439900 0.82445800 0.06127900 1.0 Ca Ca6 1 0.61138700 0.61080400 0.95924200 1.0 Ca Ca7 1 0.19299300 0.54915100 0.24368000 1.0 Ca Ca8 1 0.92732600 0.64889100 0.57272100 1.0 Ca Ca9 1 0.10628900 0.37242700 0.44565400 1.0 Ca Ca10 1 0.73867500 0.43991400 0.73425800 1.0 Ca Ca11 1 0.36720000 0.38045900 0.06280000 1.0 Ca Ca12 1 0.80501000 0.93435500 0.05943400 1.0 Ca Ca13 1 0.47498200 0.92151500 0.35790800 1.0 Ca Ca14 1 0.10227800 0.94194100 0.67791800 1.0 Ca Ca15 1 0.91185100 0.11919800 0.33676300 1.0 Ca Ca16 1 0.52638000 0.04645800 0.62198000 1.0 Ca Ca17 1 0.18542400 0.05105900 0.94436000 1.0 Sn Sn18 1 0.62301400 0.61219600 0.19109400 1.0 Sn Sn19 1 0.35095100 0.69704600 0.53101700 1.0 Sn Sn20 1 0.95552800 0.70478300 0.88785300 1.0 Sn Sn21 1 0.97593800 0.28811100 0.10504300 1.0 Sn Sn22 1 0.76865400 0.37990400 0.44682600 1.0 Sn Sn23 1 0.41814500 0.24720700 0.76800900 1.0 Sn Sn24 1 0.84452700 0.49580000 0.06166000 1.0 Sn Sn25 1 0.50481400 0.49482200 0.37851300 1.0 Sn Sn26 1 0.09441400 0.48971200 0.73322000 1.0 Sn Sn27 1 0.81819400 0.58706200 0.31534400 1.0 Sn Sn28 1 0.46494600 0.46337200 0.59551800 1.0 Sn Sn29 1 0.18286700 0.50425500 0.92285900 1.0 Sn Sn30 1 0.69191300 0.16361800 0.16842200 1.0 Sn Sn31 1 0.29150800 0.20569700 0.45586800 1.0 Sn Sn32 1 0.92250900 0.18380300 0.83840500 1.0 Sn Sn33 1 0.05896600 0.82345300 0.17615900 1.0 Sn Sn34 1 0.76278700 0.87711600 0.53237500 1.0 Sn Sn35 1 0.26394200 0.79413400 0.83397600 1.0 S S36 1 0.37247400 0.73654800 0.25354500 1.0 S S37 1 0.20460700 0.79651700 0.55290700 1.0 S S38 1 0.79362400 0.80976400 0.89127400 1.0 S S39 1 0.23854800 0.17958000 0.09795100 1.0 S S40 1 0.88576600 0.25068000 0.47815500 1.0 S S41 1 0.62557200 0.23178600 0.75479400 1.0 S S42 1 0.63285000 0.75447300 0.10488000 1.0 S S43 1 0.27527100 0.75493300 0.35378400 1.0 S S44 1 0.08276800 0.87114800 0.83024800 1.0 S S45 1 0.89785900 0.12078000 0.16622800 1.0 S S46 1 0.62883100 0.25615600 0.63193400 1.0 S S47 1 0.37087200 0.23135900 0.90915000 1.0 S S48 1 0.70596800 0.95012100 0.30864700 1.0 S S49 1 0.53550100 0.84476300 0.50304600 1.0 S S50 1 0.95741500 0.60950800 0.74268900 1.0 S S51 1 0.99273800 0.38391600 0.24623200 1.0 S S52 1 0.66016600 0.08755100 0.31838600 1.0 S S53 1 0.32148600 0.09372700 0.67235900 1.0 S S54 1 0.78583300 0.29430800 0.03376700 1.0 S S55 1 0.46928200 0.30036100 0.39206200 1.0 S S56 1 0.23209900 0.30443800 0.57208200 1.0 S S57 1 0.85009900 0.73083300 0.43215300 1.0 S S58 1 0.43852000 0.65089900 0.65022300 1.0 S S59 1 0.14780200 0.68464400 0.95068100 1.0 S S60 1 0.61751000 0.47248200 0.07368300 1.0 S S61 1 0.30908000 0.53951200 0.42354700 1.0 S S62 1 0.92093600 0.32682100 0.75387100 1.0 S S63 1 0.00560500 0.66080600 0.23054500 1.0 S S64 1 0.72103500 0.49331000 0.57362400 1.0 S S65 1 0.38008700 0.58341200 0.99423200 1.0 S S66 1 0.80401200 0.53779000 0.90979300 1.0 S S67 1 0.41995900 0.49852500 0.22580500 1.0 S S68 1 0.08250400 0.52296200 0.56550000 1.0 S S69 1 0.98669400 0.52026200 0.44997500 1.0 S S70 1 0.47755200 0.43310300 0.75256800 1.0 S S71 1 0.13884600 0.43626900 0.06582900 1.0 S S72 1 0.61596000 0.00897300 0.06077500 1.0 S S73 1 0.32961400 0.03793000 0.43363500 1.0 S S74 1 0.06059100 0.11963600 0.75950600 1.0 S S75 1 0.05948300 0.96628700 0.27654400 1.0 S S76 1 0.75601500 0.03168200 0.63068800 1.0 S S77 1 0.35580200 0.93885900 0.94657900 1.0 S S78 1 0.40490000 0.96533500 0.20349500 1.0 S S79 1 0.06972200 0.03444900 0.53581900 1.0 S S80 1 0.72375200 0.05859300 0.87052800 1.0 S S81 1 0.25474900 0.90599300 0.12303600 1.0 S S82 1 0.92303000 0.98041000 0.45184100 1.0 S S83 1 0.56273800 0.00173000 0.80161100 1.0 S S84 1 0.42551500 0.20553000 0.11753400 1.0 S S85 1 0.15424900 0.21780900 0.34372500 1.0 S S86 1 0.99886600 0.15760700 0.97519400 1.0 S S87 1 0.97892400 0.83596900 0.04020400 1.0 S S88 1 0.86312500 0.81678600 0.64268000 1.0 S S89 1 0.62509600 0.73436200 0.83629200 1.0