# generated using pymatgen data_NaCa2V3(CuO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.84457835 _cell_length_b 10.84457835 _cell_length_c 10.84457835 _cell_angle_alpha 109.40210108 _cell_angle_beta 109.40210108 _cell_angle_gamma 109.60954836 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCa2V3(CuO6)2 _chemical_formula_sum 'Na4 Ca8 V12 Cu8 O48' _cell_volume 981.78009392 _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 Na Na0 1 0.50000000 0.00000000 0.50000000 1.0 Na Na1 1 0.25000000 0.25000000 0.00000000 1.0 Na Na2 1 0.00000000 0.50000000 0.50000000 1.0 Na Na3 1 0.75000000 0.75000000 0.00000000 1.0 Ca Ca4 1 0.75151700 0.12500000 0.12651700 1.0 Ca Ca5 1 0.87500000 0.00151700 0.62651700 1.0 Ca Ca6 1 0.25151700 0.12500000 0.62651700 1.0 Ca Ca7 1 0.87500000 0.50151700 0.12651700 1.0 Ca Ca8 1 0.37500000 0.24848300 0.37348300 1.0 Ca Ca9 1 0.99848300 0.62500000 0.87348300 1.0 Ca Ca10 1 0.49848300 0.62500000 0.37348300 1.0 Ca Ca11 1 0.37500000 0.74848300 0.87348300 1.0 V V12 1 0.00000000 0.00000000 0.00000000 1.0 V V13 1 0.37500000 0.99994900 0.12494900 1.0 V V14 1 0.00005100 0.12500000 0.37505100 1.0 V V15 1 0.87500000 0.25005100 0.87505100 1.0 V V16 1 0.50005100 0.12500000 0.87505100 1.0 V V17 1 0.75000000 0.25000000 0.50000000 1.0 V V18 1 0.50000000 0.50000000 0.00000000 1.0 V V19 1 0.74994900 0.62500000 0.62494900 1.0 V V20 1 0.37500000 0.49994900 0.62494900 1.0 V V21 1 0.24994900 0.62500000 0.12494900 1.0 V V22 1 0.87500000 0.75005100 0.37505100 1.0 V V23 1 0.25000000 0.75000000 0.50000000 1.0 Cu Cu24 1 0.62500000 0.87500000 0.75000000 1.0 Cu Cu25 1 0.12500000 0.87500000 0.75000000 1.0 Cu Cu26 1 0.62500000 0.87500000 0.25000000 1.0 Cu Cu27 1 0.12500000 0.87500000 0.25000000 1.0 Cu Cu28 1 0.62500000 0.37500000 0.75000000 1.0 Cu Cu29 1 0.62500000 0.37500000 0.25000000 1.0 Cu Cu30 1 0.12500000 0.37500000 0.75000000 1.0 Cu Cu31 1 0.12500000 0.37500000 0.25000000 1.0 O O32 1 0.81693900 0.97973000 0.23734800 1.0 O O33 1 0.02306000 0.89273600 0.56007000 1.0 O O34 1 0.03190800 0.98760400 0.84880400 1.0 O O35 1 0.81689600 0.96809200 0.95569600 1.0 O O36 1 0.52306000 0.96299000 0.13032400 1.0 O O37 1 0.53701000 0.97694000 0.86967600 1.0 O O38 1 0.72973000 0.06693900 0.73734800 1.0 O O39 1 0.91733400 0.28701000 0.06007000 1.0 O O40 1 0.03701000 0.16733400 0.56007000 1.0 O O41 1 0.02027000 0.25761800 0.83720900 1.0 O O42 1 0.42040900 0.18306100 0.16279100 1.0 O O43 1 0.23760400 0.88880000 0.45569600 1.0 O O44 1 0.71809200 0.06689600 0.45569600 1.0 O O45 1 0.31693900 0.07959100 0.83720900 1.0 O O46 1 0.64273600 0.27306000 0.06007000 1.0 O O47 1 0.13880000 0.18310400 0.15119600 1.0 O O48 1 0.50761800 0.17040900 0.73734800 1.0 O O49 1 0.32959100 0.99238200 0.26265200 1.0 O O50 1 0.00761800 0.27027000 0.33720900 1.0 O O51 1 0.83266600 0.39273600 0.86967600 1.0 O O52 1 0.93310400 0.38880000 0.65119600 1.0 O O53 1 0.61120000 0.26239600 0.54430400 1.0 O O54 1 0.51239600 0.46809200 0.15119600 1.0 O O55 1 0.14273600 0.08266600 0.36967600 1.0 O O56 1 0.10726400 0.66733400 0.13032400 1.0 O O57 1 0.73760400 0.28190800 0.34880400 1.0 O O58 1 0.63880000 0.48760400 0.95569600 1.0 O O59 1 0.31689600 0.36120000 0.84880400 1.0 O O60 1 0.41733400 0.35726400 0.63032400 1.0 O O61 1 0.24238200 0.47973000 0.16279100 1.0 O O62 1 0.92040900 0.75761800 0.23734800 1.0 O O63 1 0.74238200 0.57959100 0.76265200 1.0 O O64 1 0.11120000 0.56689600 0.34880400 1.0 O O65 1 0.60726400 0.47694000 0.43993000 1.0 O O66 1 0.93306100 0.67040900 0.66279100 1.0 O O67 1 0.53190800 0.68310400 0.04430400 1.0 O O68 1 0.01239600 0.86120000 0.04430400 1.0 O O69 1 0.82959100 0.56693900 0.33720900 1.0 O O70 1 0.22973000 0.49238200 0.66279100 1.0 O O71 1 0.21299000 0.58266600 0.93993000 1.0 O O72 1 0.33266600 0.46299000 0.43993000 1.0 O O73 1 0.52027000 0.68306100 0.76265200 1.0 O O74 1 0.71299000 0.77306000 0.63032400 1.0 O O75 1 0.72694000 0.78701000 0.36967600 1.0 O O76 1 0.43310400 0.78190800 0.54430400 1.0 O O77 1 0.22694000 0.85726400 0.93993000 1.0 O O78 1 0.21809200 0.76239600 0.65119600 1.0 O O79 1 0.43306100 0.77027000 0.26265200 1.0