# generated using pymatgen data_Cu4Sn7S16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.97221901 _cell_length_b 12.97221901 _cell_length_c 21.09479262 _cell_angle_alpha 65.58397132 _cell_angle_beta 65.58397132 _cell_angle_gamma 33.29465002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu4Sn7S16 _chemical_formula_sum 'Cu12 Sn21 S48' _cell_volume 1757.95032322 _cell_formula_units_Z 3 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 Cu Cu0 1 0.00049400 0.00049400 0.99878100 1.0 Cu Cu1 1 0.74920600 0.74920600 0.93715600 1.0 Cu Cu2 1 0.59889600 0.59889600 0.89984200 1.0 Cu Cu3 1 0.66701400 0.66701400 0.66679800 1.0 Cu Cu4 1 0.41572900 0.41572900 0.60401700 1.0 Cu Cu5 1 0.26566800 0.26566800 0.56623900 1.0 Cu Cu6 1 0.33231300 0.33231300 0.33432400 1.0 Cu Cu7 1 0.05445700 0.05445700 0.76350900 1.0 Cu Cu8 1 0.08235500 0.08235500 0.27060200 1.0 Cu Cu9 1 0.94461200 0.94461200 0.23631400 1.0 Cu Cu10 1 0.72114900 0.72114900 0.43025900 1.0 Cu Cu11 1 0.38795200 0.38795200 0.09712700 1.0 Sn Sn12 1 0.66668600 0.16887500 0.91674000 1.0 Sn Sn13 1 0.50075500 0.50075500 0.75079700 1.0 Sn Sn14 1 0.16887500 0.66668600 0.91674000 1.0 Sn Sn15 1 0.33657800 0.33657800 0.83414800 1.0 Sn Sn16 1 0.50305400 0.99385800 0.74844900 1.0 Sn Sn17 1 0.16361900 0.16361900 0.91819600 1.0 Sn Sn18 1 0.99385800 0.50305400 0.74844900 1.0 Sn Sn19 1 0.16749000 0.16749000 0.41728700 1.0 Sn Sn20 1 0.33338000 0.83568100 0.58327400 1.0 Sn Sn21 1 0.83568100 0.33338000 0.58327400 1.0 Sn Sn22 1 0.00334800 0.00334800 0.50073600 1.0 Sn Sn23 1 0.17050500 0.66006700 0.41551400 1.0 Sn Sn24 1 0.83020900 0.83020900 0.58482900 1.0 Sn Sn25 1 0.66006700 0.17050500 0.41551400 1.0 Sn Sn26 1 0.83377200 0.83377200 0.08445500 1.0 Sn Sn27 1 0.99933400 0.50280600 0.24976400 1.0 Sn Sn28 1 0.50280600 0.99933400 0.24976400 1.0 Sn Sn29 1 0.66997500 0.66997500 0.16760600 1.0 Sn Sn30 1 0.83639500 0.32796300 0.08154700 1.0 Sn Sn31 1 0.49744400 0.49744400 0.25182400 1.0 Sn Sn32 1 0.32796300 0.83639500 0.08154700 1.0 S S33 1 0.83387900 0.83387900 0.95851600 1.0 S S34 1 0.66786700 0.66786700 0.78653500 1.0 S S35 1 0.84204400 0.31914500 0.96062200 1.0 S S36 1 0.31914500 0.84204400 0.96062200 1.0 S S37 1 0.50054200 0.50054200 0.87512100 1.0 S S38 1 0.50058100 0.50058100 0.62515700 1.0 S S39 1 0.66089900 0.17350700 0.79339300 1.0 S S40 1 0.33601900 0.33601900 0.95586500 1.0 S S41 1 0.17350700 0.66089900 0.79339300 1.0 S S42 1 0.49343700 0.00743400 0.87329900 1.0 S S43 1 0.33140300 0.33140300 0.71139900 1.0 S S44 1 0.00743400 0.49343700 0.87329900 1.0 S S45 1 0.33450900 0.33450900 0.45265900 1.0 S S46 1 0.50848300 0.98650200 0.62710700 1.0 S S47 1 0.16907700 0.16907700 0.79231900 1.0 S S48 1 0.98650200 0.50848300 0.62710700 1.0 S S49 1 0.34532700 0.82207300 0.70544000 1.0 S S50 1 0.16722700 0.16722700 0.54177600 1.0 S S51 1 0.82207300 0.34532700 0.70544000 1.0 S S52 1 0.99643300 0.99643300 0.87968000 1.0 S S53 1 0.16719900 0.16719900 0.29176200 1.0 S S54 1 0.32775500 0.84014700 0.46005000 1.0 S S55 1 0.84014700 0.32775500 0.46005000 1.0 S S56 1 0.00267100 0.00267100 0.62247200 1.0 S S57 1 0.15994600 0.67414600 0.54025900 1.0 S S58 1 0.99814500 0.99814500 0.37824700 1.0 S S59 1 0.67414600 0.15994600 0.54025900 1.0 S S60 1 0.83077200 0.83077200 0.70765200 1.0 S S61 1 0.00223000 0.00223000 0.12085100 1.0 S S62 1 0.17577000 0.65528100 0.29396500 1.0 S S63 1 0.83597500 0.83597500 0.45885100 1.0 S S64 1 0.65528100 0.17577000 0.29396500 1.0 S S65 1 0.01187400 0.48887700 0.37199600 1.0 S S66 1 0.83268200 0.83268200 0.20814800 1.0 S S67 1 0.48887700 0.01187400 0.37199600 1.0 S S68 1 0.66314500 0.66314500 0.54648800 1.0 S S69 1 0.99458200 0.50610600 0.12649500 1.0 S S70 1 0.50610600 0.99458200 0.12649500 1.0 S S71 1 0.66893700 0.66893700 0.28937200 1.0 S S72 1 0.82698300 0.34115900 0.20657000 1.0 S S73 1 0.66494200 0.66494200 0.04454200 1.0 S S74 1 0.34115900 0.82698300 0.20657000 1.0 S S75 1 0.49776700 0.49776700 0.37493400 1.0 S S76 1 0.50259300 0.50259300 0.12584100 1.0 S S77 1 0.67906700 0.15497200 0.03891100 1.0 S S78 1 0.15497200 0.67906700 0.03891100 1.0 S S79 1 0.32972900 0.32972900 0.21354500 1.0 S S80 1 0.16454900 0.16454900 0.04063800 1.0