data_global _chemical_name_mineral 'Nacaphite' loop_ _publ_author_name 'Sokolova E V' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 39 _journal_year 2001 _journal_page_first 1275 _journal_page_last 1294 _publ_section_title ; The crystal chemistry of the [M3_11-14] trimeric structures: From hyperagpaitic complexes to saline lakes ; _database_code_amcsd 0005738 _chemical_formula_sum 'Ca1.96 Na4.04 P2 F2 O8' _cell_length_a 5.3232 _cell_length_b 12.2103 _cell_length_c 7.0961 _cell_angle_alpha 90.002 _cell_angle_beta 89.998 _cell_angle_gamma 89.965 _cell_volume 461.231 _exptl_crystal_density_diffrn 2.876 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,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 CaM(1) -0.23360 0.82980 0.48940 0.50000 0.01600 NaM(1) -0.23360 0.82980 0.48940 0.50000 0.01600 NaM(2) -0.23340 0.82970 0.01060 0.53000 0.01500 CaM(2) -0.23340 0.82970 0.01060 0.47000 0.01500 NaM(3) 0.23650 0.90960 0.25010 0.95000 0.02030 CaM(3) 0.23650 0.90960 0.25010 0.05000 0.02030 NaM(4) 0.24650 0.66910 0.01390 0.55000 0.02390 CaM(4) 0.24650 0.66910 0.01390 0.45000 0.02390 NaM(5) 0.24650 0.66910 0.48600 0.51000 0.02510 CaM(5) 0.24650 0.66910 0.48600 0.49000 0.02510 Na -0.26380 0.58750 0.25020 1.00000 0.02510 P(1) -0.20480 0.58680 0.75010 1.00000 0.01100 P(2) 0.29560 0.91650 0.75000 1.00000 0.00940 F(1) 0.00380 0.73710 0.24980 1.00000 0.02200 F(2) -0.49730 0.75780 0.24960 1.00000 0.02350 O(1) -0.41340 0.91600 0.74990 1.00000 0.01690 O(2) 0.20110 0.85630 0.92620 1.00000 0.02200 O(3) 0.20070 0.85630 0.57380 1.00000 0.02270 O(4) 0.19950 0.03480 0.75020 1.00000 0.02150 O(5) -0.30350 0.46900 0.75030 1.00000 0.02320 O(6) 0.08030 0.58640 0.75000 1.00000 0.03040 O(7) -0.29500 0.64750 0.92400 1.00000 0.06330 O(8) -0.29600 0.64760 0.57640 1.00000 0.06170 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 CaM(1) 0.01800 0.01470 0.01540 -0.00290 0.00420 -0.00290 NaM(1) 0.01800 0.01470 0.01540 -0.00290 0.00420 -0.00290 NaM(2) 0.01760 0.01330 0.01400 -0.00270 -0.00270 0.00280 CaM(2) 0.01760 0.01330 0.01400 -0.00270 -0.00270 0.00280 NaM(3) 0.02450 0.01820 0.01830 -0.00030 0.00110 0.00010 CaM(3) 0.02450 0.01820 0.01830 -0.00030 0.00110 0.00010 NaM(4) 0.05030 0.01110 0.01030 0.00100 0.00520 -0.00020 CaM(4) 0.05030 0.01110 0.01030 0.00100 0.00520 -0.00020 NaM(5) 0.05080 0.01300 0.01180 -0.00120 -0.00350 0.00030 CaM(5) 0.05080 0.01300 0.01180 -0.00120 -0.00350 0.00030 Na 0.01070 0.01380 0.05070 -0.00120 0.00170 0.00040 P(1) 0.01240 0.00790 0.01260 -0.00160 0.00120 0.00020 P(2) 0.00790 0.00980 0.01040 -0.00020 0.00070 -0.00020 F(1) 0.00730 0.02040 0.03830 -0.00270 0.00130 0.00020 F(2) 0.01740 0.01380 0.03920 -0.00280 0.00150 -0.00120 O(1) 0.01080 0.01910 0.02070 -0.00130 -0.00020 0.00030 O(2) 0.03300 0.01720 0.01600 -0.00190 0.01440 0.00180 O(3) 0.03550 0.01690 0.01590 -0.00270 -0.01310 -0.00160 O(4) 0.02230 0.00940 0.03280 0.00320 0.00020 0.00000 O(5) 0.02250 0.00860 0.03840 -0.00380 0.00090 -0.00090 O(6) 0.01300 0.01570 0.06240 -0.00110 0.00050 -0.00020 O(7) 0.11650 0.01400 0.05940 -0.01270 0.07010 -0.01200 O(8) 0.11650 0.01430 0.05440 -0.01290 -0.00627 0.01110