# generated using pymatgen data_CaNdMn2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.32884401 _cell_length_b 7.71327657 _cell_length_c 7.67441800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 45.29545690 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNdMn2O6 _chemical_formula_sum 'Ca6 Nd6 Mn12 O36' _cell_volume 686.99379097 _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 Ca Ca0 1 0.01419400 0.45328200 0.25000000 1.0 Ca Ca1 1 0.32215800 0.54175400 0.75000000 1.0 Ca Ca2 1 0.64377500 0.05199000 0.75000000 1.0 Ca Ca3 1 0.35178400 0.95330100 0.25000000 1.0 Ca Ca4 1 0.67415500 0.46353700 0.25000000 1.0 Ca Ca5 1 0.98855000 0.03521600 0.75000000 1.0 Nd Nd6 1 0.32132100 0.02815400 0.75000000 1.0 Nd Nd7 1 0.00720200 0.97517500 0.25000000 1.0 Nd Nd8 1 0.34227900 0.46770900 0.25000000 1.0 Nd Nd9 1 0.66043900 0.53121700 0.75000000 1.0 Nd Nd10 1 0.68513000 0.96153100 0.25000000 1.0 Nd Nd11 1 0.98818600 0.53708200 0.75000000 1.0 Mn Mn12 1 0.16676100 0.99988000 0.49891400 1.0 Mn Mn13 1 0.16676100 0.99988000 0.00108600 1.0 Mn Mn14 1 0.16654500 0.49983400 0.49990000 1.0 Mn Mn15 1 0.16654500 0.49983400 0.00010000 1.0 Mn Mn16 1 0.50032700 0.00020000 0.00069600 1.0 Mn Mn17 1 0.50032700 0.00020000 0.49930400 1.0 Mn Mn18 1 0.50004200 0.49989500 0.99978900 1.0 Mn Mn19 1 0.50004200 0.49989500 0.50021100 1.0 Mn Mn20 1 0.83243200 0.00166200 0.99780800 1.0 Mn Mn21 1 0.83243200 0.00166200 0.50219200 1.0 Mn Mn22 1 0.83419600 0.49853500 0.49941700 1.0 Mn Mn23 1 0.83419600 0.49853500 0.00058300 1.0 O O24 1 0.18778300 0.00737700 0.25000000 1.0 O O25 1 0.14685400 0.28049500 0.54052000 1.0 O O26 1 0.14685400 0.28049500 0.95948000 1.0 O O27 1 0.99949800 0.78520700 0.54098200 1.0 O O28 1 0.99949800 0.78520700 0.95901800 1.0 O O29 1 0.13388800 0.52346200 0.25000000 1.0 O O30 1 0.19884400 0.47870900 0.75000000 1.0 O O31 1 0.33346700 0.21304200 0.04118200 1.0 O O32 1 0.33346700 0.21304200 0.45881800 1.0 O O33 1 0.18440900 0.72248900 0.04012500 1.0 O O34 1 0.18440900 0.72248900 0.45987500 1.0 O O35 1 0.14881800 0.98976100 0.75000000 1.0 O O36 1 0.51932100 0.01682700 0.25000000 1.0 O O37 1 0.47334400 0.28942800 0.53459000 1.0 O O38 1 0.47334400 0.28942800 0.96541000 1.0 O O39 1 0.33342400 0.78013500 0.96976000 1.0 O O40 1 0.33342400 0.78013500 0.53024000 1.0 O O41 1 0.47921100 0.50070100 0.25000000 1.0 O O42 1 0.52117100 0.50215900 0.75000000 1.0 O O43 1 0.66614300 0.21743200 0.02913800 1.0 O O44 1 0.66614300 0.21743200 0.47086200 1.0 O O45 1 0.52555000 0.71293400 0.03304000 1.0 O O46 1 0.52555000 0.71293400 0.46696000 1.0 O O47 1 0.48367700 0.98187900 0.75000000 1.0 O O48 1 0.84503100 0.01961600 0.25000000 1.0 O O49 1 0.81405400 0.27873200 0.53345900 1.0 O O50 1 0.81405400 0.27873200 0.96654100 1.0 O O51 1 0.66722600 0.78782500 0.53798800 1.0 O O52 1 0.66722600 0.78782500 0.96201200 1.0 O O53 1 0.80523800 0.50880600 0.25000000 1.0 O O54 1 0.86046800 0.48038100 0.75000000 1.0 O O55 1 0.00042400 0.22064700 0.03585100 1.0 O O56 1 0.00042400 0.22064700 0.46414900 1.0 O O57 1 0.85882300 0.71167800 0.03862900 1.0 O O58 1 0.85882300 0.71167800 0.46137100 1.0 O O59 1 0.81034100 0.99027500 0.75000000 1.0