data_global _chemical_name_mineral 'Ushkovite' loop_ _publ_author_name 'Galliski M A' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 40 _journal_year 2002 _journal_page_first 929 _journal_page_last 937 _publ_section_title ; Refinement of the crystal structure of ushkovite from Nevados De Palermo, Republica Argentina ; _database_code_amcsd 0005775 _chemical_compound_source 'Nevados De Palermo, Republica Argentina' _chemical_formula_sum '(Mg.99 Mn.01) (Fe1.98 Al.02) P2 O18 H18' _cell_length_a 5.3468 _cell_length_b 10.592 _cell_length_c 7.2251 _cell_angle_alpha 108.278 _cell_angle_beta 111.739 _cell_angle_gamma 71.626 _cell_volume 351.593 _exptl_crystal_density_diffrn 2.379 _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 MgM(1) 0.00000 0.00000 0.00000 0.99000 0.01140 MnM(1) 0.00000 0.00000 0.00000 0.01000 0.01140 FeM(2) 0.00000 0.50000 0.00000 0.99000 0.00770 AlM(2) 0.00000 0.50000 0.00000 0.01000 0.00770 FeM(3) 0.00000 0.50000 0.50000 0.99000 0.00890 AlM(3) 0.00000 0.50000 0.50000 0.01000 0.00890 P 0.34610 0.67354 0.93022 1.00000 0.00740 O(1) 0.17220 0.65470 0.04370 1.00000 0.01060 O(2) 0.30290 0.57850 0.71540 1.00000 0.01160 O(3) 0.26700 0.82210 0.91250 1.00000 0.01300 O(4) 0.34330 0.36230 0.94880 1.00000 0.01010 O-h(5) 0.15750 0.50470 0.29790 1.00000 0.01250 OW(6) 0.23960 0.30580 0.54430 1.00000 0.01540 OW(7) 0.23260 0.00530 0.31020 1.00000 0.02750 OW(8) 0.22740 0.11040 0.96850 1.00000 0.03070 OW(9) 0.26340 0.80430 0.50930 1.00000 0.02640 H(1) 0.35900 0.48000 0.32900 1.00000 0.05000 H(2) 0.29500 0.31800 0.69300 1.00000 0.05000 H(3) 0.41600 0.27100 0.51400 1.00000 0.05000 H(4) 0.23100 0.09600 0.40200 1.00000 0.05000 H(5) 0.20900 -0.05300 0.38100 1.00000 0.05000 H(6) 0.12800 0.20500 0.96600 1.00000 0.05000 H(7) 0.42300 0.11100 0.00800 1.00000 0.05000 H(8) 0.25300 0.81800 0.64700 1.00000 0.05000 H(9) 0.16000 0.73500 0.41600 1.00000 0.05000 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 MgM(1) 0.00880 0.00870 0.01700 -0.00120 0.00420 0.00340 MnM(1) 0.00880 0.00870 0.01700 -0.00120 0.00420 0.00340 FeM(2) 0.00760 0.00980 0.00640 -0.00230 0.00200 0.00230 AlM(2) 0.00760 0.00980 0.00640 -0.00230 0.00200 0.00230 FeM(3) 0.00910 0.01130 0.00660 -0.00330 0.00180 0.00200 AlM(3) 0.00910 0.01130 0.00660 -0.00330 0.00180 0.00200 P 0.00640 0.00780 0.00790 -0.00160 0.00180 0.00220 O(1) 0.01100 0.01100 0.01230 -0.00360 0.00570 0.00220 O(2) 0.01070 0.01470 0.00820 -0.00500 0.00200 0.00820 O(3) 0.01200 0.00900 0.01900 0.00000 0.00580 0.00550 O(4) 0.00620 0.01270 0.00940 -0.00100 0.00110 0.00230 O-h(5) 0.00850 0.02250 0.00760 -0.00400 0.00170 0.00520 OW(6) 0.01490 0.01610 0.01220 -0.00080 0.00280 0.00340 OW(7) 0.02800 0.02820 0.02040 -0.00470 0.00140 0.00640 OW(8) 0.01550 0.01600 0.06780 -0.00070 0.01760 0.01600 OW(9) 0.02670 0.03260 0.02530 -0.00650 0.01070 0.01030