# generated using pymatgen data_SrCu(TeO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.62958300 _cell_length_b 12.62958300 _cell_length_c 12.62958300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCu(TeO3)2 _chemical_formula_sum 'Sr12 Cu12 Te24 O72' _cell_volume 2014.49889795 _cell_formula_units_Z 12 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 Sr Sr0 1 0.69555800 0.69555800 0.69555800 1.0 Sr Sr1 1 0.80444200 0.30444200 0.19555800 1.0 Sr Sr2 1 0.44555800 0.94555800 0.55444200 1.0 Sr Sr3 1 0.94555800 0.55444200 0.44555800 1.0 Sr Sr4 1 0.55444200 0.44555800 0.94555800 1.0 Sr Sr5 1 0.12500000 0.37500000 0.62500000 1.0 Sr Sr6 1 0.05444200 0.05444200 0.05444200 1.0 Sr Sr7 1 0.30444200 0.19555800 0.80444200 1.0 Sr Sr8 1 0.37500000 0.62500000 0.12500000 1.0 Sr Sr9 1 0.62500000 0.12500000 0.37500000 1.0 Sr Sr10 1 0.87500000 0.87500000 0.87500000 1.0 Sr Sr11 1 0.19555800 0.80444200 0.30444200 1.0 Cu Cu12 1 0.77411700 0.02411700 0.12500000 1.0 Cu Cu13 1 0.52411700 0.37500000 0.22588300 1.0 Cu Cu14 1 0.47588300 0.87500000 0.27411700 1.0 Cu Cu15 1 0.02411700 0.12500000 0.77411700 1.0 Cu Cu16 1 0.97588300 0.62500000 0.72588300 1.0 Cu Cu17 1 0.27411700 0.47588300 0.87500000 1.0 Cu Cu18 1 0.37500000 0.22588300 0.52411700 1.0 Cu Cu19 1 0.62500000 0.72588300 0.97588300 1.0 Cu Cu20 1 0.22588300 0.52411700 0.37500000 1.0 Cu Cu21 1 0.72588300 0.97588300 0.62500000 1.0 Cu Cu22 1 0.12500000 0.77411700 0.02411700 1.0 Cu Cu23 1 0.87500000 0.27411700 0.47588300 1.0 Te Te24 1 0.57913200 0.93939800 0.83748100 1.0 Te Te25 1 0.93939800 0.83748100 0.57913200 1.0 Te Te26 1 0.58748100 0.18939800 0.67086800 1.0 Te Te27 1 0.56060200 0.16251900 0.07913200 1.0 Te Te28 1 0.82913200 0.41251900 0.68939800 1.0 Te Te29 1 0.83748100 0.57913200 0.93939800 1.0 Te Te30 1 0.07913200 0.56060200 0.16251900 1.0 Te Te31 1 0.91251900 0.81060200 0.17086800 1.0 Te Te32 1 0.67086800 0.58748100 0.18939800 1.0 Te Te33 1 0.42086800 0.43939800 0.66251900 1.0 Te Te34 1 0.41251900 0.68939800 0.82913200 1.0 Te Te35 1 0.43939800 0.66251900 0.42086800 1.0 Te Te36 1 0.92086800 0.06060200 0.33748100 1.0 Te Te37 1 0.06060200 0.33748100 0.92086800 1.0 Te Te38 1 0.68939800 0.82913200 0.41251900 1.0 Te Te39 1 0.31060200 0.32913200 0.08748100 1.0 Te Te40 1 0.16251900 0.07913200 0.56060200 1.0 Te Te41 1 0.33748100 0.92086800 0.06060200 1.0 Te Te42 1 0.81060200 0.17086800 0.91251900 1.0 Te Te43 1 0.66251900 0.42086800 0.43939800 1.0 Te Te44 1 0.18939800 0.67086800 0.58748100 1.0 Te Te45 1 0.17086800 0.91251900 0.81060200 1.0 Te Te46 1 0.32913200 0.08748100 0.31060200 1.0 Te Te47 1 0.08748100 0.31060200 0.32913200 1.0 O O48 1 0.77223700 0.93685500 0.48415400 1.0 O O49 1 0.37836100 0.57790500 0.92929600 1.0 O O50 1 0.13111200 0.22128000 0.98021700 1.0 O O51 1 0.62163900 0.07790500 0.57070400 1.0 O O52 1 0.81314500 0.97776300 0.26584600 1.0 O O53 1 0.87163900 0.67929600 0.82790500 1.0 O O54 1 0.92929600 0.37836100 0.57790500 1.0 O O55 1 0.36888800 0.77872000 0.48021700 1.0 O O56 1 0.92209500 0.07070400 0.87836100 1.0 O O57 1 0.42929600 0.12163900 0.42209500 1.0 O O58 1 0.76978300 0.52872000 0.61888800 1.0 O O59 1 0.73415400 0.31314500 0.52223700 1.0 O O60 1 0.11888800 0.73021700 0.47128000 1.0 O O61 1 0.26584600 0.81314500 0.97776300 1.0 O O62 1 0.52872000 0.61888800 0.76978300 1.0 O O63 1 0.86888800 0.72128000 0.51978300 1.0 O O64 1 0.38111200 0.26978300 0.97128000 1.0 O O65 1 0.93685500 0.48415400 0.77223700 1.0 O O66 1 0.18685500 0.47776300 0.23415400 1.0 O O67 1 0.27872000 0.01978300 0.63111200 1.0 O O68 1 0.97776300 0.26584600 0.81314500 1.0 O O69 1 0.73021700 0.47128000 0.11888800 1.0 O O70 1 0.57790500 0.92929600 0.37836100 1.0 O O71 1 0.42209500 0.42929600 0.12163900 1.0 O O72 1 0.23415400 0.18685500 0.47776300 1.0 O O73 1 0.37163900 0.82070400 0.17209500 1.0 O O74 1 0.56314500 0.51584600 0.27223700 1.0 O O75 1 0.23021700 0.02872000 0.88111200 1.0 O O76 1 0.06314500 0.98415400 0.72776300 1.0 O O77 1 0.17209500 0.37163900 0.82070400 1.0 O O78 1 0.02223700 0.76584600 0.68685500 1.0 O O79 1 0.12163900 0.42209500 0.42929600 1.0 O O80 1 0.22128000 0.98021700 0.13111200 1.0 O O81 1 0.27223700 0.56314500 0.51584600 1.0 O O82 1 0.72128000 0.51978300 0.86888800 1.0 O O83 1 0.26978300 0.97128000 0.38111200 1.0 O O84 1 0.77872000 0.48021700 0.36888800 1.0 O O85 1 0.07070400 0.87836100 0.92209500 1.0 O O86 1 0.01978300 0.63111200 0.27872000 1.0 O O87 1 0.31314500 0.52223700 0.73415400 1.0 O O88 1 0.98021700 0.13111200 0.22128000 1.0 O O89 1 0.02872000 0.88111200 0.23021700 1.0 O O90 1 0.17929600 0.67209500 0.12836100 1.0 O O91 1 0.72776300 0.06314500 0.98415400 1.0 O O92 1 0.43685500 0.01584600 0.22776300 1.0 O O93 1 0.68685500 0.02223700 0.76584600 1.0 O O94 1 0.52223700 0.73415400 0.31314500 1.0 O O95 1 0.61888800 0.76978300 0.52872000 1.0 O O96 1 0.22776300 0.43685500 0.01584600 1.0 O O97 1 0.32790500 0.62836100 0.32070400 1.0 O O98 1 0.01584600 0.22776300 0.43685500 1.0 O O99 1 0.32070400 0.32790500 0.62836100 1.0 O O100 1 0.07790500 0.57070400 0.62163900 1.0 O O101 1 0.47776300 0.23415400 0.18685500 1.0 O O102 1 0.63111200 0.27872000 0.01978300 1.0 O O103 1 0.82070400 0.17209500 0.37163900 1.0 O O104 1 0.67209500 0.12836100 0.17929600 1.0 O O105 1 0.62836100 0.32070400 0.32790500 1.0 O O106 1 0.51978300 0.86888800 0.72128000 1.0 O O107 1 0.57070400 0.62163900 0.07790500 1.0 O O108 1 0.47128000 0.11888800 0.73021700 1.0 O O109 1 0.97128000 0.38111200 0.26978300 1.0 O O110 1 0.67929600 0.82790500 0.87163900 1.0 O O111 1 0.98415400 0.72776300 0.06314500 1.0 O O112 1 0.87836100 0.92209500 0.07070400 1.0 O O113 1 0.88111200 0.23021700 0.02872000 1.0 O O114 1 0.82790500 0.87163900 0.67929600 1.0 O O115 1 0.51584600 0.27223700 0.56314500 1.0 O O116 1 0.48021700 0.36888800 0.77872000 1.0 O O117 1 0.12836100 0.17929600 0.67209500 1.0 O O118 1 0.48415400 0.77223700 0.93685500 1.0 O O119 1 0.76584600 0.68685500 0.02223700 1.0