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 2000 _journal_page_first 1534 _journal_page_last 1539 _publ_section_title ; Na2Ca2(P2O7)F2, the first diphosphate of the cuspidine family Sample: single position O1 ; _database_code_amcsd 0002593 _chemical_formula_sum '(Ca2.01 Na1.99) P2 F2 O7' _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 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 O1 0.09290 0.20020 0.42160 1.00000 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 O1 0.23810 0.05950 0.02870 0.03060 0.07980 0.00700 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