# generated using pymatgen data_Ba8Ca8Tl7(Cu4O13)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88675864 _cell_length_b 3.88675864 _cell_length_c 71.37524911 _cell_angle_alpha 91.56022146 _cell_angle_beta 91.56022146 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba8Ca8Tl7(Cu4O13)3 _chemical_formula_sum 'Ba8 Ca8 Tl7 Cu12 O39' _cell_volume 1077.45857464 _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 0.48090666 0.48090666 0.96181332 1.0 Ba Ba1 1 0.51909334 0.51909334 0.03818668 1.0 Ba Ba2 1 0.40668173 0.40668173 0.81336345 1.0 Ba Ba3 1 0.59331827 0.59331827 0.18663655 1.0 Ba Ba4 1 0.85139741 0.85139741 0.70279481 1.0 Ba Ba5 1 0.14860259 0.14860259 0.29720519 1.0 Ba Ba6 1 0.77869699 0.77869699 0.55739397 1.0 Ba Ba7 1 0.22130301 0.22130301 0.44260603 1.0 Ca Ca8 1 0.45496794 0.45496794 0.90993588 1.0 Ca Ca9 1 0.54503206 0.54503206 0.09006412 1.0 Ca Ca10 1 0.43170510 0.43170510 0.86341021 1.0 Ca Ca11 1 0.56829490 0.56829490 0.13658979 1.0 Ca Ca12 1 0.82659891 0.82659891 0.65319781 1.0 Ca Ca13 1 0.17340109 0.17340109 0.34680219 1.0 Ca Ca14 1 0.80378362 0.80378362 0.60756724 1.0 Ca Ca15 1 0.19621638 0.19621638 0.39243276 1.0 Tl Tl16 1 0.00000000 0.00000000 0.00000000 1.0 Tl Tl17 1 0.88697070 0.88697070 0.77394140 1.0 Tl Tl18 1 0.11302930 0.11302930 0.22605860 1.0 Tl Tl19 1 0.37103645 0.37103645 0.74207290 1.0 Tl Tl20 1 0.62896355 0.62896355 0.25792710 1.0 Tl Tl21 1 0.25824260 0.25824260 0.51648520 1.0 Tl Tl22 1 0.74175740 0.74175740 0.48351480 1.0 Cu Cu23 1 0.96598888 0.96598888 0.93197775 1.0 Cu Cu24 1 0.03401112 0.03401112 0.06802225 1.0 Cu Cu25 1 0.94306547 0.94306547 0.88613094 1.0 Cu Cu26 1 0.05693453 0.05693453 0.11386906 1.0 Cu Cu27 1 0.92050940 0.92050940 0.84101880 1.0 Cu Cu28 1 0.07949060 0.07949060 0.15898120 1.0 Cu Cu29 1 0.33758799 0.33758799 0.67517598 1.0 Cu Cu30 1 0.66241201 0.66241201 0.32482402 1.0 Cu Cu31 1 0.31517435 0.31517435 0.63034871 1.0 Cu Cu32 1 0.68482565 0.68482565 0.36965129 1.0 Cu Cu33 1 0.29301884 0.29301884 0.58603768 1.0 Cu Cu34 1 0.70698116 0.70698116 0.41396232 1.0 O O35 1 0.50000000 0.50000000 0.00000000 1.0 O O36 1 0.98531272 0.98531272 0.97062544 1.0 O O37 1 0.01468728 0.01468728 0.02937456 1.0 O O38 1 0.46531017 0.96531017 0.93062033 1.0 O O39 1 0.96531017 0.46531017 0.93062033 1.0 O O40 1 0.53468983 0.03468983 0.06937967 1.0 O O41 1 0.03468983 0.53468983 0.06937967 1.0 O O42 1 0.44287201 0.94287201 0.88574403 1.0 O O43 1 0.94287201 0.44287201 0.88574403 1.0 O O44 1 0.55712799 0.05712799 0.11425597 1.0 O O45 1 0.05712799 0.55712799 0.11425597 1.0 O O46 1 0.42048131 0.92048131 0.84096263 1.0 O O47 1 0.92048131 0.42048131 0.84096263 1.0 O O48 1 0.57951869 0.07951869 0.15903737 1.0 O O49 1 0.07951869 0.57951869 0.15903737 1.0 O O50 1 0.90123506 0.90123506 0.80247012 1.0 O O51 1 0.09876494 0.09876494 0.19752988 1.0 O O52 1 0.38567408 0.38567408 0.77134816 1.0 O O53 1 0.61432592 0.61432592 0.22865184 1.0 O O54 1 0.87232427 0.87232427 0.74464854 1.0 O O55 1 0.12767573 0.12767573 0.25535146 1.0 O O56 1 0.35676161 0.35676161 0.71352321 1.0 O O57 1 0.64323839 0.64323839 0.28647679 1.0 O O58 1 0.33760511 0.83760511 0.67521022 1.0 O O59 1 0.83760511 0.33760511 0.67521022 1.0 O O60 1 0.66239489 0.16239489 0.32478978 1.0 O O61 1 0.16239489 0.66239489 0.32478978 1.0 O O62 1 0.31529198 0.81529198 0.63058396 1.0 O O63 1 0.81529198 0.31529198 0.63058396 1.0 O O64 1 0.68470802 0.18470802 0.36941604 1.0 O O65 1 0.18470802 0.68470802 0.36941604 1.0 O O66 1 0.29284896 0.79284896 0.58569792 1.0 O O67 1 0.79284896 0.29284896 0.58569792 1.0 O O68 1 0.70715104 0.20715104 0.41430208 1.0 O O69 1 0.20715104 0.70715104 0.41430208 1.0 O O70 1 0.27265504 0.27265504 0.54531007 1.0 O O71 1 0.72734496 0.72734496 0.45468993 1.0 O O72 1 0.75648623 0.75648623 0.51297247 1.0 O O73 1 0.24351377 0.24351377 0.48702753 1.0