data_global _chemical_name_mineral 'Earlandite' loop_ _publ_author_name 'Herdtweck E' 'Kornprobst T' 'Sieber R' 'Straver L' 'Plank J' _journal_name_full 'Zeitschrift fur Anorganische und Allgemeine Chemie' _journal_volume 637 _journal_year 2011 _journal_page_first 655 _journal_page_last 659 _publ_section_title ; Crystal structure, synthesis, and properties of tri-calcium di-citrate tetra-hydrate [Ca3(C6H5O7)2(H2O)2]*2H2O Note: earlier orthorhombic cell parameters are from uncorrected twin ; _database_code_amcsd 0019542 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca O6 C4 H6' _cell_length_a 5.9466 _cell_length_b 10.2247 _cell_length_c 16.6496 _cell_angle_alpha 72.213 _cell_angle_beta 79.718 _cell_angle_gamma 89.791 _cell_volume 947.062 _exptl_crystal_density_diffrn 2.001 _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 Ca1 0.24405 0.12048 0.00367 1.00000 0.01640 Ca2 -0.05062 -0.18055 0.60432 1.00000 0.01250 Ca3 0.45185 -0.42098 0.60335 1.00000 0.01200 O1 0.17580 0.28350 -0.13870 1.00000 0.02520 O1W 0.50200 0.31430 -0.01360 1.00000 0.04130 O2 -0.05020 0.09760 -0.07990 1.00000 0.02000 O2W -0.06150 0.24840 0.04880 1.00000 0.04520 O3 0.18800 0.29360 -0.51960 1.00000 0.01700 O4 0.26690 0.47130 -0.47950 1.00000 0.01660 O5 0.04900 0.58160 -0.32630 1.00000 0.01570 O6 -0.28930 0.47130 -0.30640 1.00000 0.01890 O7 0.27490 0.35320 -0.30590 1.00000 0.01380 O11 0.23470 -0.00740 0.48130 1.00000 0.01690 O12 0.31060 -0.22390 0.52180 1.00000 0.01690 O13 0.54810 0.00160 0.08300 1.00000 0.02120 O14 0.31060 0.12020 0.14490 1.00000 0.02630 O15 0.45410 0.25420 0.32220 1.00000 0.01840 O16 0.79210 0.16440 0.30340 1.00000 0.02000 O17 0.22710 0.04100 0.30830 1.00000 0.01360 C1 0.02080 0.20280 -0.14150 1.00000 0.01720 C2 -0.08090 0.22600 -0.22140 1.00000 0.01570 C3 0.03540 0.33740 -0.30420 1.00000 0.01070 C4 0.00320 0.29090 -0.38150 1.00000 0.01310 C5 0.16310 0.35760 -0.46570 1.00000 0.01410 C6 -0.07710 0.47570 -0.31250 1.00000 0.01270 C11 0.33840 -0.10600 0.46740 1.00000 0.01400 C12 0.50110 -0.09300 0.38460 1.00000 0.01330 C13 0.46730 0.02740 0.30610 1.00000 0.01100 C14 0.58120 -0.00840 0.22500 1.00000 0.01530 C15 0.47250 0.04220 0.14550 1.00000 0.01560 C16 0.57930 0.15960 0.31080 1.00000 0.01200 O3W 0.90910 0.42200 0.15210 1.00000 0.05240 O4W 0.39270 0.43210 0.13170 1.00000 0.05430 H1W1 0.53300 0.34300 0.02600 1.00000 0.05000 H1W2 0.50900 0.38000 -0.05900 1.00000 0.05000 H2W1 -0.15800 0.26100 0.01700 1.00000 0.05400 H2W2 -0.08700 0.30200 0.07800 1.00000 0.05400 H7 0.29600 0.35250 -0.25720 1.00000 0.01600 H17 0.15810 0.01870 0.35960 1.00000 0.01600 H21 -0.24210 0.24920 -0.20780 1.00000 0.01900 H22 -0.08330 0.13760 -0.23420 1.00000 0.01900 H41 0.01930 0.19030 -0.36590 1.00000 0.01600 H42 -0.15570 0.30800 -0.39070 1.00000 0.01600 H121 0.48760 -0.17970 0.37060 1.00000 0.01600 H122 0.65910 -0.08360 0.39410 1.00000 0.01600 H141 0.74190 0.02900 0.20930 1.00000 0.01800 H142 0.58510 -0.10980 0.24050 1.00000 0.01800 H3W1 0.84100 0.49500 0.15100 1.00000 0.06300 H3W2 0.89700 0.36600 0.20300 1.00000 0.06300 H4W1 0.26700 0.40400 0.12600 1.00000 0.06500 H4W2 0.42000 0.41700 0.18100 1.00000 0.06500 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 0.01640 0.02030 0.01180 0.00320 -0.00370 -0.00320 Ca2 0.00950 0.01550 0.01250 0.00370 -0.00230 -0.00430 Ca3 0.00910 0.01310 0.01200 0.00160 -0.00150 -0.00170 O1 0.02400 0.03100 0.01580 -0.01290 -0.00610 0.00120 O1W 0.04400 0.02600 0.05100 -0.01090 -0.02200 0.00000 O2 0.01700 0.02300 0.01400 -0.00160 -0.00440 0.00380 O2W 0.02900 0.07000 0.05900 0.02700 -0.02200 -0.04500 O3 0.01620 0.02200 0.01510 0.00080 -0.00020 -0.01060 O4 0.01650 0.01770 0.01460 -0.00110 -0.00340 -0.00330 O5 0.01560 0.01280 0.01630 -0.00130 0.00150 -0.00350 O6 0.00790 0.01870 0.02800 0.00220 -0.00330 -0.00410 O7 0.01030 0.01930 0.01180 0.00200 -0.00370 -0.00410 O11 0.01840 0.01850 0.01280 0.00590 -0.00050 -0.00480 O12 0.01760 0.01700 0.01250 0.00350 -0.00140 -0.00020 O13 0.02000 0.03200 0.01440 0.00690 -0.00490 -0.01040 O14 0.03100 0.03500 0.01820 0.02060 -0.01090 -0.01260 O15 0.01420 0.01700 0.02600 0.00740 -0.00460 -0.00920 O16 0.00940 0.03000 0.02310 0.00220 -0.00450 -0.01110 O17 0.00700 0.02210 0.01250 0.00350 -0.00170 -0.00670 C1 0.01700 0.02300 0.00800 0.00800 -0.00020 -0.00100 C2 0.01300 0.01700 0.01500 0.00300 -0.00420 -0.00100 C3 0.00700 0.01400 0.01200 0.00300 -0.00390 -0.00400 C4 0.00900 0.01700 0.01200 -0.00030 0.00050 -0.00400 C5 0.00700 0.01700 0.01700 0.00070 -0.00280 -0.00300 C6 0.01600 0.01400 0.00800 -0.00010 -0.00100 -0.00400 C11 0.00600 0.02800 0.01100 0.00400 -0.00590 -0.00800 C12 0.01400 0.01400 0.01300 0.00420 -0.00260 -0.00600 C13 0.00700 0.01800 0.01200 0.00320 -0.00410 -0.00900 C14 0.01600 0.01800 0.01500 0.00400 -0.00560 -0.00800 C15 0.01500 0.01900 0.01200 -0.00200 0.00130 -0.00600 C16 0.01300 0.01200 0.00900 0.00040 -0.00300 0.00000 O3W 0.07300 0.05200 0.03600 0.01000 -0.01600 -0.01600 O4W 0.05700 0.04300 0.05900 -0.00100 -0.01300 -0.00900