# generated using pymatgen data_Ca(CoO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.18479871 _cell_length_b 6.18479871 _cell_length_c 15.25891500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000755 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(CoO2)2 _chemical_formula_sum 'Ca6 Co12 O24' _cell_volume 505.48164620 _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 0.66666700 0.33333300 0.04242400 1.0 Ca Ca1 1 0.00000000 0.00000000 0.37852800 1.0 Ca Ca2 1 0.33333300 0.66666700 0.33675500 1.0 Ca Ca3 1 0.33333300 0.66666700 0.72274100 1.0 Ca Ca4 1 0.00000000 0.00000000 0.99392100 1.0 Ca Ca5 1 0.00000000 0.00000000 0.62089100 1.0 Co Co6 1 0.16380700 0.83619300 0.16533400 1.0 Co Co7 1 0.67238600 0.83619300 0.16533400 1.0 Co Co8 1 0.49942900 0.50057100 0.50671100 1.0 Co Co9 1 0.16380700 0.32761400 0.16533400 1.0 Co Co10 1 0.00114200 0.50057100 0.50671100 1.0 Co Co11 1 0.66666700 0.33333300 0.66614200 1.0 Co Co12 1 0.66666700 0.33333300 0.28228400 1.0 Co Co13 1 0.83106800 0.16893200 0.82755600 1.0 Co Co14 1 0.49942900 0.99885800 0.50671100 1.0 Co Co15 1 0.33786300 0.16893200 0.82755600 1.0 Co Co16 1 0.83106800 0.66213700 0.82755600 1.0 Co Co17 1 0.33333300 0.66666700 0.95205100 1.0 O O18 1 0.85213500 0.14786500 0.09999300 1.0 O O19 1 0.00000000 0.00000000 0.23632700 1.0 O O20 1 0.29573000 0.14786500 0.09999300 1.0 O O21 1 0.85213500 0.70427000 0.09999300 1.0 O O22 1 0.18005500 0.81994500 0.44646900 1.0 O O23 1 0.49155200 0.98310400 0.23514100 1.0 O O24 1 0.33333300 0.66666700 0.57820500 1.0 O O25 1 0.01689600 0.50844800 0.23514100 1.0 O O26 1 0.33333300 0.66666700 0.08590500 1.0 O O27 1 0.63988900 0.81994500 0.44646900 1.0 O O28 1 0.18005500 0.36011100 0.44646900 1.0 O O29 1 0.49155200 0.50844800 0.23514100 1.0 O O30 1 0.53235300 0.46764700 0.74880300 1.0 O O31 1 0.80199200 0.60398500 0.58286200 1.0 O O32 1 0.39601500 0.19800800 0.58286200 1.0 O O33 1 0.66666700 0.33333300 0.89600200 1.0 O O34 1 0.66666700 0.33333300 0.42267600 1.0 O O35 1 0.93529500 0.46764700 0.74880300 1.0 O O36 1 0.53235300 0.06470500 0.74880300 1.0 O O37 1 0.80199200 0.19800800 0.58286200 1.0 O O38 1 0.16539300 0.33078600 0.89331100 1.0 O O39 1 0.66921400 0.83460700 0.89331100 1.0 O O40 1 0.00000000 0.00000000 0.76520400 1.0 O O41 1 0.16539300 0.83460700 0.89331100 1.0