# generated using pymatgen data_MgCuBi2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.44757500 _cell_length_b 10.14502000 _cell_length_c 11.61884179 _cell_angle_alpha 82.49784721 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCuBi2O7 _chemical_formula_sum 'Mg6 Cu6 Bi12 O42' _cell_volume 987.22062390 _cell_formula_units_Z 6 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 Mg Mg0 1 0.45985000 0.84892100 0.58157100 1.0 Mg Mg1 1 0.95628400 0.50000000 0.75000000 1.0 Mg Mg2 1 0.45985000 0.15107900 0.91842900 1.0 Mg Mg3 1 0.04371600 0.50000000 0.25000000 1.0 Mg Mg4 1 0.54015000 0.15107900 0.41842900 1.0 Mg Mg5 1 0.54015000 0.84892100 0.08157100 1.0 Cu Cu6 1 0.90588700 0.21295000 0.41828200 1.0 Cu Cu7 1 0.09411300 0.78705000 0.58171800 1.0 Cu Cu8 1 0.40933300 0.50000000 0.25000000 1.0 Cu Cu9 1 0.90588700 0.78705000 0.08171800 1.0 Cu Cu10 1 0.59066700 0.50000000 0.75000000 1.0 Cu Cu11 1 0.09411300 0.21295000 0.91828200 1.0 Bi Bi12 1 0.20755100 0.80583000 0.30262400 1.0 Bi Bi13 1 0.75575200 0.84407000 0.36886900 1.0 Bi Bi14 1 0.24424800 0.84407000 0.86886900 1.0 Bi Bi15 1 0.79244900 0.80583000 0.80262400 1.0 Bi Bi16 1 0.28074400 0.48878600 0.97349300 1.0 Bi Bi17 1 0.75575200 0.15593000 0.13113100 1.0 Bi Bi18 1 0.71925600 0.48878600 0.47349300 1.0 Bi Bi19 1 0.24424800 0.15593000 0.63113100 1.0 Bi Bi20 1 0.28074400 0.51121400 0.52650700 1.0 Bi Bi21 1 0.71925600 0.51121400 0.02650700 1.0 Bi Bi22 1 0.79244900 0.19417000 0.69737600 1.0 Bi Bi23 1 0.20755100 0.19417000 0.19737600 1.0 O O24 1 0.72599600 0.75833200 0.99076800 1.0 O O25 1 0.76387300 0.14900000 0.31473600 1.0 O O26 1 0.87808400 0.00000000 0.75000000 1.0 O O27 1 0.91887300 0.47073300 0.11442700 1.0 O O28 1 0.40433600 0.04893000 0.54943700 1.0 O O29 1 0.94123800 0.71517700 0.68977300 1.0 O O30 1 0.35894400 0.68628500 0.96506300 1.0 O O31 1 0.08112700 0.47073300 0.61442700 1.0 O O32 1 0.75377900 0.55832100 0.84335900 1.0 O O33 1 0.40433600 0.95107000 0.95056300 1.0 O O34 1 0.75377900 0.44167900 0.65664100 1.0 O O35 1 0.46444700 0.43231000 0.87195600 1.0 O O36 1 0.99104900 0.17018600 0.06291700 1.0 O O37 1 0.05876200 0.71517700 0.18977300 1.0 O O38 1 0.64105600 0.31371500 0.03493700 1.0 O O39 1 0.35894400 0.31371500 0.53493700 1.0 O O40 1 0.94123800 0.28482300 0.81022700 1.0 O O41 1 0.59566400 0.95107000 0.45056300 1.0 O O42 1 0.27400400 0.75833200 0.49076800 1.0 O O43 1 0.53555300 0.56769000 0.12804400 1.0 O O44 1 0.42784200 0.19440900 0.26714500 1.0 O O45 1 0.24622100 0.44167900 0.15664100 1.0 O O46 1 0.00895100 0.17018600 0.56291700 1.0 O O47 1 0.24622100 0.55832100 0.34335900 1.0 O O48 1 0.91887300 0.52926700 0.38557300 1.0 O O49 1 0.53555300 0.43231000 0.37195600 1.0 O O50 1 0.08112700 0.52926700 0.88557300 1.0 O O51 1 0.57215800 0.19440900 0.76714500 1.0 O O52 1 0.57215800 0.80559100 0.73285500 1.0 O O53 1 0.00895100 0.82981400 0.93708300 1.0 O O54 1 0.05876200 0.28482300 0.31022700 1.0 O O55 1 0.72599600 0.24166800 0.50923200 1.0 O O56 1 0.12191600 0.00000000 0.25000000 1.0 O O57 1 0.23612700 0.14900000 0.81473600 1.0 O O58 1 0.59566400 0.04893000 0.04943700 1.0 O O59 1 0.99104900 0.82981400 0.43708300 1.0 O O60 1 0.27400400 0.24166800 0.00923200 1.0 O O61 1 0.76387300 0.85100000 0.18526400 1.0 O O62 1 0.46444700 0.56769000 0.62804400 1.0 O O63 1 0.64105600 0.68628500 0.46506300 1.0 O O64 1 0.23612700 0.85100000 0.68526400 1.0 O O65 1 0.42784200 0.80559100 0.23285500 1.0