# generated using pymatgen data_Zr23S32 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.30653900 _cell_length_b 7.32841298 _cell_length_c 20.78468562 _cell_angle_alpha 90.25715543 _cell_angle_beta 90.09376420 _cell_angle_gamma 90.16660835 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr23S32 _chemical_formula_sum 'Zr23 S32' _cell_volume 1112.90553138 _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 Zr Zr0 1 0.74981400 0.74924600 0.12492500 1.0 Zr Zr1 1 0.99597900 0.49638300 0.24964000 1.0 Zr Zr2 1 0.25150100 0.25118500 0.12548900 1.0 Zr Zr3 1 0.74936400 0.25073900 0.12636900 1.0 Zr Zr4 1 0.99837600 0.00272300 0.49986300 1.0 Zr Zr5 1 0.50229400 0.00513300 0.24976400 1.0 Zr Zr6 1 0.75086700 0.75214400 0.37569400 1.0 Zr Zr7 1 0.25058800 0.74991500 0.37746600 1.0 Zr Zr8 1 0.50048900 0.49732500 0.50168200 1.0 Zr Zr9 1 0.50654200 0.49892200 0.75097400 1.0 Zr Zr10 1 0.49987200 0.50107700 0.24962000 1.0 Zr Zr11 1 0.25091200 0.25019000 0.62425700 1.0 Zr Zr12 1 0.74683800 0.25225200 0.62456800 1.0 Zr Zr13 1 0.24793000 0.24824400 0.37622800 1.0 Zr Zr14 1 0.49540600 0.99639400 0.99847300 1.0 Zr Zr15 1 0.00127700 0.99197000 0.99880300 1.0 Zr Zr16 1 0.50106100 0.00176600 0.75063800 1.0 Zr Zr17 1 0.75099900 0.75040700 0.87500400 1.0 Zr Zr18 1 0.25277200 0.74864600 0.62336700 1.0 Zr Zr19 1 0.74716900 0.74845500 0.62497100 1.0 Zr Zr20 1 0.99489800 0.49895800 0.75084000 1.0 Zr Zr21 1 0.00495900 0.50693600 0.99827800 1.0 Zr Zr22 1 0.74868400 0.25157900 0.87233900 1.0 S S23 1 0.25059700 0.74989600 0.00064100 1.0 S S24 1 0.01150000 0.51047900 0.12437200 1.0 S S25 1 0.49536400 0.50465200 0.12400500 1.0 S S26 1 0.75426200 0.24566600 0.25172000 1.0 S S27 1 0.23960600 0.24051600 0.25076500 1.0 S S28 1 0.50453400 0.00474000 0.37689500 1.0 S S29 1 0.00267200 0.99837100 0.12637900 1.0 S S30 1 0.99529300 0.00439800 0.37261900 1.0 S S31 1 0.48929100 0.98944900 0.12450900 1.0 S S32 1 0.75973500 0.76057900 0.24997400 1.0 S S33 1 0.24651200 0.75344700 0.25043900 1.0 S S34 1 0.24898000 0.75124400 0.49961900 1.0 S S35 1 0.75047000 0.75049100 0.50020600 1.0 S S36 1 0.00104100 0.50055000 0.61986300 1.0 S S37 1 0.51068400 0.48966200 0.37487700 1.0 S S38 1 0.49873300 0.49981100 0.62601000 1.0 S S39 1 0.99528200 0.49606500 0.37673400 1.0 S S40 1 0.24941200 0.24950700 0.49944400 1.0 S S41 1 0.75060200 0.24951700 0.50147800 1.0 S S42 1 0.76131500 0.23785000 0.75017000 1.0 S S43 1 0.24558600 0.24642700 0.75119200 1.0 S S44 1 0.48813100 0.99954000 0.87530800 1.0 S S45 1 0.99904600 0.00054400 0.63043300 1.0 S S46 1 0.99503500 0.00273100 0.87610900 1.0 S S47 1 0.49848600 0.99983400 0.61973300 1.0 S S48 1 0.76125500 0.76225800 0.75064800 1.0 S S49 1 0.24666700 0.75268200 0.75065600 1.0 S S50 1 0.73917700 0.73839000 0.99940200 1.0 S S51 1 0.50225100 0.49963100 0.87284100 1.0 S S52 1 0.01254900 0.50050700 0.87517800 1.0 S S53 1 0.25387500 0.25301200 0.99888900 1.0 S S54 1 0.74346800 0.25696700 0.99964000 1.0