data_global _chemical_name_mineral 'Whiteite-(CaFeMg)' loop_ _publ_author_name 'Capitelli F' 'Chita G' 'Cavallo A' 'Bellatreccia F' 'Ventura G' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 226 _journal_year 2011 _journal_page_first 731 _journal_page_last 738 _publ_section_title ; Crystal structure of whiteite-(CaFeMg) from Crosscut Creek, Canada ; _database_code_amcsd 0019137 _chemical_compound_source 'Crosscut Creek, Yukon, Canada' _chemical_formula_sum 'Ca.95 Na.11 Fe.9 Mg2 Al2 P4 O26 H18' _cell_length_a 14.8700 _cell_length_b 6.9785 _cell_length_c 9.9268 _cell_angle_alpha 90 _cell_angle_beta 110.110 _cell_angle_gamma 90 _cell_volume 967.306 _exptl_crystal_density_diffrn 2.580 _symmetry_space_group_name_H-M 'P 1 2/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-x,y,-z' '1/2+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 CaX 0.25000 -0.02734 0.00000 0.95000 0.02140 NaX 0.25000 -0.02734 0.00000 0.11000 0.02140 FeM1 0.25000 0.47421 0.00000 0.90000 0.01315 MgM2 0.25000 0.49738 0.50000 1.00500 0.01380 MgM2 0.50000 0.00000 0.50000 1.00500 0.01450 AlM3 0.00000 0.00000 0.00000 1.02400 0.01103 AlM3 0.00000 0.50000 0.00000 1.02400 0.01178 P1 0.18055 0.26402 0.18581 1.00000 0.01164 P2 0.07936 0.74556 0.80031 1.00000 0.01090 O1 0.27407 0.23830 0.15106 1.00000 0.02120 O2 0.20254 0.29773 0.34383 1.00000 0.01930 O3 0.12060 0.08277 0.13629 1.00000 0.02070 O4 0.13388 0.43949 0.08982 1.00000 0.01410 O5 0.18806 0.69414 0.85668 1.00000 0.01660 O6 0.04783 0.77900 0.63964 1.00000 0.01660 O7 0.07267 0.93135 0.88071 1.00000 0.01640 O8 0.02133 0.58442 0.83365 1.00000 0.01450 O9 0.02239 0.75174 0.08286 0.99700 0.01340 H9 0.00200 0.74300 0.16250 0.99700 0.02000 O10 0.22535 0.72240 0.34460 1.02200 0.02910 H10a 0.17380 0.73200 0.25730 1.02200 0.04400 H10b 0.25620 0.72600 0.27600 1.02200 0.03600 O11 0.45119 0.21460 0.34572 1.00900 0.03280 H11a 0.43000 0.29900 0.40300 1.00900 0.04900 H11b 0.40000 0.20700 0.25800 1.00900 0.09000 O12 0.63087 -0.00410 0.46625 1.03500 0.03130 H12a 0.68390 0.04900 0.53700 1.03500 0.04700 H12b 0.65100 -0.10600 0.42100 1.03500 0.06700 O13 0.39021 0.51290 0.50859 1.01900 0.02530 H13a 0.43230 0.46700 0.59500 1.01900 0.03800 H13b 0.41600 0.60100 0.45900 1.01900 0.08200 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 CaX 0.02090 0.01200 0.02350 0.00000 -0.00230 0.00000 NaX 0.02090 0.01200 0.02350 0.00000 -0.00230 0.00000 FeM1 0.01370 0.01280 0.01320 0.00000 0.00495 0.00000 MgM2 0.01430 0.01470 0.01280 0.00000 0.00520 0.00000 MgM2 0.01430 0.01370 0.01450 -0.00050 0.00360 -0.00320 AlM3 0.01080 0.00980 0.01250 -0.00010 0.00400 -0.00050 AlM3 0.01130 0.01100 0.01320 0.00020 0.00460 0.00090 P1 0.01100 0.01260 0.01080 0.00045 0.00318 -0.00027 P2 0.01110 0.01150 0.01040 0.00069 0.00418 0.00077 O1 0.01470 0.02960 0.02090 0.00720 0.00800 0.00470 O2 0.02590 0.01870 0.01220 -0.00160 0.00520 -0.00170 O3 0.02100 0.01300 0.02070 -0.00230 -0.00220 0.00050 O4 0.01150 0.01340 0.01680 0.00020 0.00400 0.00220 O5 0.01250 0.02030 0.01670 0.00260 0.00470 0.00200 O6 0.02060 0.01640 0.01190 0.00270 0.00460 0.00200 O7 0.02100 0.01260 0.02000 -0.00140 0.01230 -0.00230 O8 0.01690 0.01260 0.01560 -0.00160 0.00760 0.00050 O9 0.01500 0.01130 0.01440 -0.00020 0.00550 0.00000 O10 0.03990 0.02750 0.02470 0.01110 0.01730 0.00630 O11 0.03950 0.02160 0.02360 -0.00370 -0.00690 0.00030 O12 0.02430 0.02880 0.04420 -0.00450 0.01600 -0.01290 O13 0.01850 0.02630 0.03260 0.00020 0.01070 0.00750