#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'Na0.8CoO2' _cell_length_a 8.55000 _cell_length_b 13.06030 _cell_length_c 10.80000 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 70.89340 _space_group_name_H-M_alt 'P 1' _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Co1 1.0 0.000000 0.000000 0.000000 Uiso 0.003000 Co Co2 1.0 0.333330 0.000000 0.000000 Uiso 0.003000 Co Co3 1.0 0.666670 0.000000 0.000000 Uiso 0.003000 Co Co4 1.0 0.066670 0.200000 0.004830 Uiso 0.003000 Co Co5 1.0 0.400000 0.200000 0.002700 Uiso 0.003000 Co Co6 1.0 0.733330 0.200000 0.002700 Uiso 0.003000 Co Co7 1.0 0.133330 0.400000 0.000590 Uiso 0.003000 Co Co8 1.0 0.466670 0.400000 0.002150 Uiso 0.003000 Co Co9 1.0 0.800000 0.400000 0.000590 Uiso 0.003000 Co Co10 1.0 0.200000 0.600000 0.999410 Uiso 0.003000 Co Co11 1.0 0.533330 0.600000 0.999410 Uiso 0.003000 Co Co12 1.0 0.866670 0.600000 0.997850 Uiso 0.003000 Co Co13 1.0 0.266670 0.800000 0.995160 Uiso 0.003000 Co Co14 1.0 0.600000 0.800000 0.997300 Uiso 0.003000 Co Co15 1.0 0.933330 0.800000 0.997300 Uiso 0.003000 Co Co16 1.0 0.000000 0.000000 0.500000 Uiso 0.003000 Co Co17 1.0 0.333330 0.000000 0.500000 Uiso 0.003000 Co Co18 1.0 0.666670 0.000000 0.500000 Uiso 0.003000 Co Co19 1.0 0.066670 0.200000 0.495170 Uiso 0.003000 Co Co20 1.0 0.400000 0.200000 0.497300 Uiso 0.003000 Co Co21 1.0 0.733330 0.200000 0.497300 Uiso 0.003000 Co Co22 1.0 0.133330 0.400000 0.499410 Uiso 0.003000 Co Co23 1.0 0.466670 0.400000 0.497850 Uiso 0.003000 Co Co24 1.0 0.800000 0.400000 0.499410 Uiso 0.003000 Co Co25 1.0 0.200000 0.600000 0.500590 Uiso 0.003000 Co Co26 1.0 0.533330 0.600000 0.500590 Uiso 0.003000 Co Co27 1.0 0.866670 0.600000 0.502150 Uiso 0.003000 Co Co28 1.0 0.266670 0.800000 0.504840 Uiso 0.003000 Co Co29 1.0 0.600000 0.800000 0.502700 Uiso 0.003000 Co Co30 1.0 0.933330 0.800000 0.502700 Uiso 0.003000 Co O1 1.0 0.132490 0.068350 0.910810 Uiso 0.005000 O O2 1.0 0.933810 0.465710 0.908880 Uiso 0.005000 O O3 1.0 0.732860 0.867610 0.907400 Uiso 0.005000 O O4 1.0 0.466200 0.067610 0.910100 Uiso 0.005000 O O5 1.0 0.267690 0.465990 0.909920 Uiso 0.005000 O O6 1.0 0.065080 0.867980 0.906690 Uiso 0.005000 O O7 1.0 0.799530 0.067610 0.910100 Uiso 0.005000 O O8 1.0 0.599660 0.465990 0.909920 Uiso 0.005000 O O9 1.0 0.400270 0.867980 0.906690 Uiso 0.005000 O O10 1.0 0.199620 0.265560 0.911910 Uiso 0.005000 O O11 1.0 0.000910 0.666200 0.907390 Uiso 0.005000 O O12 1.0 0.533430 0.266480 0.911720 Uiso 0.005000 O O13 1.0 0.334070 0.665190 0.907190 Uiso 0.005000 O O14 1.0 0.868150 0.265560 0.911910 Uiso 0.005000 O O15 1.0 0.666220 0.666200 0.907390 Uiso 0.005000 O O16 1.0 0.200840 0.931650 0.089190 Uiso 0.005000 O O17 1.0 0.999260 0.334810 0.092810 Uiso 0.005000 O O18 1.0 0.799900 0.733520 0.088280 Uiso 0.005000 O O19 1.0 0.533800 0.932390 0.089900 Uiso 0.005000 O O20 1.0 0.332420 0.333800 0.092610 Uiso 0.005000 O O21 1.0 0.133710 0.734440 0.088090 Uiso 0.005000 O O22 1.0 0.867140 0.932390 0.089900 Uiso 0.005000 O O23 1.0 0.667110 0.333800 0.092610 Uiso 0.005000 O O24 1.0 0.465190 0.734440 0.088090 Uiso 0.005000 O O25 1.0 0.268250 0.132020 0.093310 Uiso 0.005000 O O26 1.0 0.065650 0.534010 0.090080 Uiso 0.005000 O O27 1.0 0.600470 0.132390 0.092600 Uiso 0.005000 O O28 1.0 0.399520 0.534290 0.091120 Uiso 0.005000 O O29 1.0 0.933060 0.132020 0.093310 Uiso 0.005000 O O30 1.0 0.733670 0.534010 0.090080 Uiso 0.005000 O O31 1.0 0.200840 0.931650 0.410810 Uiso 0.005000 O O32 1.0 0.999260 0.334810 0.407200 Uiso 0.005000 O O33 1.0 0.799900 0.733520 0.411720 Uiso 0.005000 O O34 1.0 0.533800 0.932390 0.410100 Uiso 0.005000 O O35 1.0 0.332420 0.333800 0.407390 Uiso 0.005000 O O36 1.0 0.133710 0.734440 0.411910 Uiso 0.005000 O O37 1.0 0.867140 0.932390 0.410100 Uiso 0.005000 O O38 1.0 0.667110 0.333800 0.407390 Uiso 0.005000 O O39 1.0 0.465190 0.734440 0.411910 Uiso 0.005000 O O40 1.0 0.268250 0.132020 0.406690 Uiso 0.005000 O O41 1.0 0.065650 0.534010 0.409920 Uiso 0.005000 O O42 1.0 0.600470 0.132390 0.407400 Uiso 0.005000 O O43 1.0 0.399520 0.534290 0.408880 Uiso 0.005000 O O44 1.0 0.933060 0.132020 0.406690 Uiso 0.005000 O O45 1.0 0.733670 0.534010 0.409920 Uiso 0.005000 O O46 1.0 0.132490 0.068350 0.589190 Uiso 0.005000 O O47 1.0 0.933810 0.465710 0.591120 Uiso 0.005000 O O48 1.0 0.732860 0.867610 0.592600 Uiso 0.005000 O O49 1.0 0.466200 0.067610 0.589900 Uiso 0.005000 O O50 1.0 0.267690 0.465990 0.590080 Uiso 0.005000 O O51 1.0 0.065080 0.867980 0.593310 Uiso 0.005000 O O52 1.0 0.799530 0.067610 0.589900 Uiso 0.005000 O O53 1.0 0.599660 0.465990 0.590080 Uiso 0.005000 O O54 1.0 0.400270 0.867980 0.593310 Uiso 0.005000 O O55 1.0 0.199620 0.265560 0.588090 Uiso 0.005000 O O56 1.0 0.000910 0.666200 0.592610 Uiso 0.005000 O O57 1.0 0.533430 0.266480 0.588280 Uiso 0.005000 O O58 1.0 0.334070 0.665190 0.592810 Uiso 0.005000 O O59 1.0 0.868150 0.265560 0.588090 Uiso 0.005000 O O60 1.0 0.666220 0.666200 0.592610 Uiso 0.005000 O Na2_1 1.0 0.133330 0.066670 0.250000 Uiso 0.015000 Na Na2_2 1.0 0.466670 0.066670 0.250000 Uiso 0.015000 Na Na2_3 1.0 0.800000 0.066670 0.250000 Uiso 0.015000 Na Na2_4 1.0 0.200000 0.266670 0.250000 Uiso 0.015000 Na Na2_5 1.0 0.533330 0.266670 0.250000 Uiso 0.015000 Na Na2_6 1.0 0.866670 0.266670 0.250000 Uiso 0.015000 Na Na2_7 1.0 0.266670 0.466670 0.250000 Uiso 0.015000 Na Na2_8 1.0 0.600000 0.466670 0.250000 Uiso 0.015000 Na Na2_9 1.0 0.333330 0.666670 0.250000 Uiso 0.015000 Na Na2_10 1.0 0.866670 0.933330 0.750000 Uiso 0.015000 Na Na2_11 1.0 0.200000 0.933330 0.750000 Uiso 0.015000 Na Na2_12 1.0 0.533330 0.933330 0.750000 Uiso 0.015000 Na Na2_13 1.0 0.800000 0.733330 0.750000 Uiso 0.015000 Na Na2_14 1.0 0.133330 0.733330 0.750000 Uiso 0.015000 Na Na2_15 1.0 0.466670 0.733330 0.750000 Uiso 0.015000 Na Na2_16 1.0 0.066670 0.533330 0.750000 Uiso 0.015000 Na Na2_17 1.0 0.733330 0.533330 0.750000 Uiso 0.015000 Na Na2_18 1.0 0.000000 0.333330 0.750000 Uiso 0.015000 Na Na1_1 1.0 0.866670 0.600000 0.250000 Uiso 0.012000 Na Na1_2 1.0 0.600000 0.800000 0.250000 Uiso 0.012000 Na Na1_3 1.0 0.933330 0.800000 0.250000 Uiso 0.012000 Na Na1_4 1.0 0.466670 0.400000 0.750000 Uiso 0.012000 Na Na1_5 1.0 0.400000 0.200000 0.750000 Uiso 0.012000 Na Na1_6 1.0 0.733330 0.200000 0.750000 Uiso 0.012000 Na