data_global _chemical_name_mineral 'Mitryaevaite' loop_ _publ_author_name 'Cahill C L' 'Krivovichev S V' 'Burns P C' 'Bekenova G K' 'Shabanova T A' _journal_name_full 'The Canadian Mineralogist' _journal_volume 39 _journal_year 2001 _journal_page_first 179 _journal_page_last 186 _publ_section_title ; The crystal structure of mitryaevaite, Al5(PO4)2[(P,S)O3(OH,O)]2F2(OH)2(H2O)8*6.48H2O, determined from a microcrystal using synchrotron radiation ; _database_code_amcsd 0005711 _chemical_formula_sum 'Al5 P4 O32.48 F2 H38.96' _cell_length_a 6.918 _cell_length_b 10.127 _cell_length_c 10.296 _cell_angle_alpha 77.036 _cell_angle_beta 73.989 _cell_angle_gamma 76.272 _cell_volume 663.714 _exptl_crystal_density_diffrn 2.141 _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 Al1 0.02180 0.38400 0.21420 1.00000 ? Al2 0.00000 0.00000 0.00000 1.00000 ? Al3 0.49820 0.80200 -0.07380 1.00000 ? P1 0.12430 0.05730 0.25640 1.00000 ? P2 0.10690 0.67040 0.04000 1.00000 ? O1 -0.00340 0.19990 0.27990 1.00000 ? O2 0.34540 0.06640 0.17840 1.00000 ? O3 0.02580 -0.01500 0.18170 1.00000 ? O-H4 0.13160 -0.03370 0.39880 1.00000 ? O5 -0.12340 0.39400 0.08440 1.00000 ? O6 0.02380 0.57490 0.17230 1.00000 ? O7 -0.03470 0.81310 0.03910 1.00000 ? O8 0.32500 0.68430 0.03870 1.00000 ? O-H9 0.27930 0.34200 0.09480 1.00000 ? F 0.27800 0.94660 -0.05730 1.00000 ? Wat10 0.55520 0.82350 0.09320 1.00000 ? Wat11 -0.23580 0.43120 0.34620 1.00000 ? Wat12 0.16150 0.37540 0.36040 1.00000 ? Wat13 0.42660 0.78550 -0.23990 1.00000 ? Wat14 0.14490 0.25320 0.62580 1.00000 ? Wat15 -0.59170 0.56450 0.29070 1.00000 ? Wat16 0.42100 -0.25210 0.44780 1.00000 ? Wat17 0.50000 0.00000 0.50000 0.48000 ? H1 -0.59200 0.63400 0.32100 1.00000 0.00170 H2 0.48200 0.89300 0.13500 1.00000 0.00350 H3 0.14200 0.31900 0.68500 1.00000 0.00210 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 Al1 0.00050 0.00080 0.00180 0.00000 -0.00050 0.00000 Al2 0.00010 0.00080 0.00180 0.00010 -0.00040 -0.00010 Al3 0.00020 0.00090 0.00200 0.00000 -0.00030 -0.00010 P1 0.00060 0.00080 0.00160 0.00000 -0.00040 0.00000 P2 0.00020 0.00070 0.00170 0.00000 -0.00040 0.00000 O1 0.00090 0.00090 0.00240 0.00010 -0.00010 -0.00010 O2 0.00020 0.00120 0.00230 -0.00030 -0.00010 0.00000 O3 0.00110 0.00170 0.00220 -0.00060 -0.00070 -0.00020 O-H4 0.00150 0.00180 0.00160 0.00010 -0.00040 0.00050 O5 0.00080 0.00140 0.00190 -0.00010 -0.00040 -0.00040 O6 0.00070 0.00100 0.00170 -0.00030 -0.00020 0.00010 O7 0.00010 0.00090 0.00260 -0.00010 -0.00050 -0.00020 O8 0.00020 0.00130 0.00220 -0.00010 -0.00060 0.00010 O-H9 0.00020 0.00120 0.00220 0.00000 0.00010 0.00000 F 0.00030 0.00110 0.00290 0.00000 -0.00030 -0.00010 Wat10 0.00120 0.00140 0.00210 -0.00010 -0.00050 -0.00030 Wat11 0.00100 0.00170 0.00230 0.00000 0.00010 -0.00010 Wat12 0.00210 0.00260 0.00260 -0.00080 -0.00130 0.00000 Wat13 0.00130 0.00260 0.00250 -0.00060 -0.00060 -0.00050 Wat14 0.00370 0.00340 0.00260 -0.00110 0.00030 -0.00060 Wat15 0.00270 0.00340 0.00370 -0.00080 -0.00170 0.00060 Wat16 0.00350 0.00310 0.00490 0.00080 0.00070 0.00140 Wat17 0.01400 0.00930 0.01800 -0.00050 -0.01200 -0.00330