data_global _chemical_name_mineral 'Vayrynenite' loop_ _publ_author_name 'Huminicki D M C' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 38 _journal_year 2000 _journal_page_first 1425 _journal_page_last 1432 _publ_section_title ; Refinement of the crystal structure of vayrynenite ; _database_code_amcsd 0005701 _chemical_formula_sum '(Mn.774 Fe.226) P.988 Be O4.92 F.08 H.92' _cell_length_a 5.4044 _cell_length_b 14.5145 _cell_length_c 4.7052 _cell_angle_alpha 90 _cell_angle_beta 102.798 _cell_angle_gamma 90 _cell_volume 359.917 _exptl_crystal_density_diffrn 3.247 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+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 Mn 0.24887 0.43928 0.93894 0.77400 0.00840 Fe 0.24887 0.43928 0.93894 0.22600 0.00840 P 0.19518 0.10456 0.54042 0.98800 0.00620 Be 0.43690 0.26250 0.78110 1.00000 0.00870 O(1) 0.36580 0.03931 0.75480 1.00000 0.00980 O(2) 0.46080 0.36598 0.65910 1.00000 0.00860 O(3) 0.34400 0.19313 0.51010 1.00000 0.00900 O(4) 0.10450 0.05938 0.24410 1.00000 0.00930 O(5) 0.21220 0.27691 0.96910 0.92000 0.00860 F(5) 0.21220 0.27691 0.96910 0.08000 0.00860 H 0.25600 0.25200 1.16800 0.92000 0.03400 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 Mn 0.00640 0.00820 0.01020 0.00040 0.00100 -0.00090 Fe 0.00640 0.00820 0.01020 0.00040 0.00100 -0.00090 P 0.00620 0.00590 0.00620 0.00000 0.00080 -0.00020 Be 0.00850 0.00890 0.00870 -0.00020 0.00230 0.00020 O(1) 0.00790 0.00990 0.01080 0.00080 0.00060 0.00320 O(2) 0.00780 0.00750 0.01120 -0.00070 0.00380 0.00020 O(3) 0.01040 0.00780 0.00870 -0.00320 0.00230 -0.00070 O(4) 0.01010 0.00930 0.00780 -0.00020 0.00070 -0.00230 O(5) 0.00760 0.01060 0.00750 -0.00040 0.00130 0.00050 F(5) 0.00760 0.01060 0.00750 -0.00040 0.00130 0.00050