# generated using pymatgen data_Mn3Cu3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.45445200 _cell_length_b 8.45445200 _cell_length_c 8.45445200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3Cu3O8 _chemical_formula_sum 'Mn12 Cu12 O32' _cell_volume 604.30527932 _cell_formula_units_Z 4 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 Mn Mn0 1 0.12060500 0.12939500 0.62500000 1.0 Mn Mn1 1 0.87939500 0.62939500 0.87500000 1.0 Mn Mn2 1 0.62939500 0.87500000 0.87939500 1.0 Mn Mn3 1 0.37060500 0.37500000 0.62060500 1.0 Mn Mn4 1 0.37500000 0.62060500 0.37060500 1.0 Mn Mn5 1 0.62500000 0.12060500 0.12939500 1.0 Mn Mn6 1 0.62060500 0.37060500 0.37500000 1.0 Mn Mn7 1 0.37939500 0.87060500 0.12500000 1.0 Mn Mn8 1 0.12939500 0.62500000 0.12060500 1.0 Mn Mn9 1 0.87060500 0.12500000 0.37939500 1.0 Mn Mn10 1 0.87500000 0.87939500 0.62939500 1.0 Mn Mn11 1 0.12500000 0.37939500 0.87060500 1.0 Cu Cu12 1 0.25714600 0.75714600 0.74285400 1.0 Cu Cu13 1 0.74285400 0.25714600 0.75714600 1.0 Cu Cu14 1 0.75714600 0.74285400 0.25714600 1.0 Cu Cu15 1 0.24285400 0.24285400 0.24285400 1.0 Cu Cu16 1 0.49285400 0.99285400 0.50714600 1.0 Cu Cu17 1 0.99285400 0.50714600 0.49285400 1.0 Cu Cu18 1 0.50714600 0.49285400 0.99285400 1.0 Cu Cu19 1 0.00714600 0.00714600 0.00714600 1.0 Cu Cu20 1 0.87500000 0.37500000 0.12500000 1.0 Cu Cu21 1 0.12500000 0.87500000 0.37500000 1.0 Cu Cu22 1 0.37500000 0.12500000 0.87500000 1.0 Cu Cu23 1 0.62500000 0.62500000 0.62500000 1.0 O O24 1 0.37715000 0.61021000 0.60388900 1.0 O O25 1 0.62285000 0.11021000 0.89611100 1.0 O O26 1 0.11021000 0.89611100 0.62285000 1.0 O O27 1 0.88979000 0.39611100 0.87715000 1.0 O O28 1 0.39611100 0.87715000 0.88979000 1.0 O O29 1 0.60388900 0.37715000 0.61021000 1.0 O O30 1 0.87715000 0.88979000 0.39611100 1.0 O O31 1 0.12285000 0.38979000 0.10388900 1.0 O O32 1 0.61021000 0.60388900 0.37715000 1.0 O O33 1 0.38979000 0.10388900 0.12285000 1.0 O O34 1 0.89611100 0.62285000 0.11021000 1.0 O O35 1 0.10388900 0.12285000 0.38979000 1.0 O O36 1 0.63979000 0.87285000 0.64611100 1.0 O O37 1 0.13979000 0.62715000 0.35388900 1.0 O O38 1 0.36021000 0.37285000 0.85388900 1.0 O O39 1 0.86021000 0.12715000 0.14611100 1.0 O O40 1 0.62715000 0.35388900 0.13979000 1.0 O O41 1 0.37285000 0.85388900 0.36021000 1.0 O O42 1 0.87285000 0.64611100 0.63979000 1.0 O O43 1 0.12715000 0.14611100 0.86021000 1.0 O O44 1 0.35388900 0.13979000 0.62715000 1.0 O O45 1 0.85388900 0.36021000 0.37285000 1.0 O O46 1 0.64611100 0.63979000 0.87285000 1.0 O O47 1 0.14611100 0.86021000 0.12715000 1.0 O O48 1 0.63299200 0.13299200 0.36700800 1.0 O O49 1 0.36700800 0.63299200 0.13299200 1.0 O O50 1 0.13299200 0.36700800 0.63299200 1.0 O O51 1 0.86700800 0.86700800 0.86700800 1.0 O O52 1 0.11700800 0.61700800 0.88299200 1.0 O O53 1 0.61700800 0.88299200 0.11700800 1.0 O O54 1 0.88299200 0.11700800 0.61700800 1.0 O O55 1 0.38299200 0.38299200 0.38299200 1.0