data_global _amcsd_formula_title 'CaK2P2O7' loop_ _publ_author_name 'Sandstrom M' 'Fischer A' 'Bostrom D' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 59 _journal_year 2003 _journal_page_first i139 _journal_page_last i141 _publ_section_title ; CaK2P2O7 ; _database_code_amcsd 0010413 _chemical_formula_sum 'Ca K2 P2 O7' _cell_length_a 9.8180 _cell_length_b 5.6760 _cell_length_c 13.0060 _cell_angle_alpha 90 _cell_angle_beta 104.220 _cell_angle_gamma 90 _cell_volume 702.577 _exptl_crystal_density_diffrn 2.763 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca 0.25171 0.23853 0.51853 0.00852 K1 0.64355 0.73001 0.17826 0.01786 K2 0.12771 0.23766 0.14143 0.02614 P1 0.53029 0.24480 0.35836 0.00791 P2 0.44736 0.22007 0.12604 0.00866 O1 0.42978 0.23579 0.42959 0.01810 O2 0.62764 0.45501 0.37887 0.01710 O3 0.60418 0.01248 0.35197 0.01250 O4 0.42554 0.29640 0.24223 0.01450 O5 0.39011 -0.02855 0.10984 0.01860 O6 0.60300 0.23677 0.13299 0.01550 O7 0.35742 0.39650 0.05331 0.01860 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 0.00860 0.00917 0.00784 -0.00006 0.00212 -0.00006 K1 0.01652 0.01471 0.02350 0.00157 0.00707 -0.00086 K2 0.01418 0.01741 0.04770 0.00060 0.00924 0.00472 P1 0.00845 0.00860 0.00708 0.00028 0.00266 -0.00060 P2 0.00877 0.00927 0.00759 0.00049 0.00132 0.00003 O1 0.02000 0.02180 0.01660 0.00270 0.01270 0.00200 O2 0.01520 0.01240 0.02290 -0.00330 0.00290 -0.00560 O3 0.01350 0.01040 0.01340 0.00250 0.00320 0.00080 O4 0.01220 0.02210 0.00890 0.00620 0.00160 -0.00170 O5 0.01870 0.01240 0.02140 -0.00280 -0.00140 -0.00360 O6 0.01150 0.02030 0.01630 0.00050 0.00660 0.00170 O7 0.02080 0.01860 0.01470 0.00650 0.00080 0.00570