data_global _amcsd_formula_title 'CaKP3O9' loop_ _publ_author_name 'Sandstrom M' 'Bostrom D' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 60 _journal_year 2004 _journal_page_first i15 _journal_page_last i17 _publ_section_title ; Calcium potassium cyclo-triphosphate ; _database_code_amcsd 0010420 _chemical_formula_sum 'Ca K P3 O9' _cell_length_a 6.8090 _cell_length_b 6.8090 _cell_length_c 10.3760 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 416.608 _exptl_crystal_density_diffrn 2.520 _symmetry_space_group_name_H-M 'P -6 c 2' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,x-y,-z' '-x+y,-x,1/2-z' '-y,-x,1/2+z' '-y,x-y,z' '-x+y,y,-z' 'x,y,1/2-z' 'x,x-y,1/2+z' '-x+y,-x,z' '-y,-x,-z' '-y,x-y,1/2-z' '-x+y,y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca 0.33333 0.66667 0.00000 0.01396 K 0.66667 0.33333 0.00000 0.02330 P 0.73221 0.96188 0.75000 0.01192 O1 0.80540 0.77340 0.75000 0.02200 O2 0.61410 0.94860 0.87205 0.02390 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ca 0.01530 0.01530 0.01130 0.00765 0.00000 0.00000 K 0.02200 0.02200 0.02600 0.01100 0.00000 0.00000 P 0.00980 0.01240 0.01400 0.00589 0.00000 0.00000 O1 0.01270 0.01270 0.04100 0.00670 0.00000 0.00000 O2 0.02840 0.02300 0.02080 0.01310 0.01060 0.00340