data_global _chemical_name_mineral 'Cuspidine' loop_ _publ_author_name 'Piotrowski A' 'Kahlenberg V' 'Fischer R X' _journal_name_full 'American Mineralogist' _journal_volume 85 _journal_year 1999 _journal_page_first 1534 _journal_page_last 1539 _publ_section_title ; Na2Ca2(P2O7)F2, the first diphosphate of the cuspidine family Sample: split position O1 ; _database_code_amcsd 0002594 _chemical_formula_sum '(Ca1.005 Na.995) P F O3.5' _cell_length_a 10.8730 _cell_length_b 10.5516 _cell_length_c 7.4287 _cell_angle_alpha 90 _cell_angle_beta 109.74 _cell_angle_gamma 90 _cell_volume 802.193 _exptl_crystal_density_diffrn 2.801 _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_occupancy _atom_site_U_iso_or_equiv Ca1 0.57540 0.87670 0.66470 0.83000 ? Na1 0.57540 0.87670 0.66470 0.17000 ? Ca2 0.80700 0.10260 0.52770 0.45000 ? Na2 0.80700 0.10260 0.52770 0.55000 ? Ca3 0.81740 0.08350 0.03390 0.54000 ? Na3 0.81740 0.08350 0.03390 0.46000 ? Ca4 0.58190 0.88690 0.16250 0.19000 ? Na4 0.58190 0.88690 0.16250 0.81000 ? P1 0.12410 0.18320 0.64350 1.00000 ? P2 0.62260 0.31720 0.72960 1.00000 ? F1 0.61260 0.00220 0.92310 1.00000 ? F2 0.60970 0.00510 0.43710 1.00000 ? O1A 0.16700 0.21140 0.45460 0.50000 0.02840 O1B 0.07520 0.19770 0.41300 0.50000 0.02870 O2 0.84900 0.95410 0.78850 1.00000 ? O3 0.99750 0.23200 0.65350 1.00000 ? O4 0.15060 0.04580 0.68880 1.00000 ? O5 0.99770 0.23000 0.09030 1.00000 ? O6 0.73920 0.23530 0.74660 1.00000 ? O7 0.23990 0.26590 0.74120 1.00000 ? 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 Ca1 0.01270 0.01050 0.00980 0.00340 0.00430 0.00090 Na1 0.01270 0.01050 0.00980 0.00340 0.00430 0.00090 Ca2 0.01340 0.01010 0.01400 -0.00250 0.00580 -0.00080 Na2 0.01340 0.01010 0.01400 -0.00250 0.00580 -0.00080 Ca3 0.01380 0.01350 0.01460 -0.00390 0.00460 -0.00170 Na3 0.01380 0.01350 0.01460 -0.00390 0.00460 -0.00170 Ca4 0.01630 0.01730 0.01420 0.00380 0.00570 0.00110 Na4 0.01630 0.01730 0.01420 0.00380 0.00570 0.00110 P1 0.00830 0.00750 0.00730 0.00030 0.00370 -0.00160 P2 0.00720 0.00660 0.00780 -0.00020 0.00230 -0.00070 F1 0.01160 0.01370 0.01610 -0.00310 0.00390 -0.00270 F2 0.01080 0.01300 0.01510 0.00170 0.00520 0.00080 O2 0.07790 0.01170 0.03530 0.01470 0.02350 0.00280 O3 0.01250 0.02060 0.08500 -0.00170 0.01780 -0.02530 O4 0.04090 0.01080 0.03850 0.00650 0.01880 0.00740 O5 0.01940 0.02800 0.06060 -0.00610 -0.01000 0.02960 O6 0.01100 0.02520 0.08330 0.00150 0.00860 -0.03100 O7 0.01370 0.02460 0.06480 0.00220 -0.00200 -0.02170