data_global _chemical_name_mineral 'Povondraite' loop_ _publ_author_name 'Watenphul A' 'Burgdorf M' 'Schlüter J' 'Horn I' 'Malcherek T' 'Mihailova B' _journal_name_full 'American Mineralogist' _journal_volume 101 _journal_year 2016 _journal_page_first 970 _journal_page_last 985 _publ_section_title ; Exploring the potential of Raman spectroscopy for crystallochemical analyses of complex hydrous silicates: II. Tourmalines Note: Sample S33 ; _database_code_amcsd 0021212 _chemical_compound_source 'Cristalmayu valley, Alto Chapare district, Cochabamba department, Bolivia' _chemical_formula_sum '(Na.634 K.366) Fe5.604 Mg2.337 Ti.591 Al.468 Si6 B3 O31 H6' _cell_length_a 16.2467 _cell_length_b 16.2467 _cell_length_c 7.4740 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1708.496 _exptl_crystal_density_diffrn 3.331 _symmetry_space_group_name_H-M 'R 3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,z' '2/3+x,1/3+x-y,1/3+z' '1/3+x,2/3+x-y,2/3+z' '-y,-x,z' '2/3-y,1/3-x,1/3+z' '1/3-y,2/3-x,2/3+z' '-x+y,y,z' '2/3-x+y,1/3+y,1/3+z' '1/3-x+y,2/3+y,2/3+z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+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 NaX 0.66667 0.33333 0.28250 0.63400 0.01710 KX 0.66667 0.33333 0.28250 0.36600 0.01710 Fe3+Y 0.21077 0.60539 0.19380 0.54600 0.00778 MgY 0.21077 0.60539 0.19380 0.25700 0.00778 TiY 0.21077 0.60539 0.19380 0.19700 0.00778 Fe3+Z 0.03448 0.63032 0.22438 0.66100 0.00613 MgZ 0.03448 0.63032 0.22438 0.26100 0.00613 AlZ 0.03448 0.63032 0.22438 0.07800 0.00613 SiT 0.14409 0.66511 -0.16270 1.00000 0.00625 B -0.11380 0.44310 0.04500 1.00000 0.00770 O1 0.33333 0.66667 0.06220 1.00000 0.01400 O2 0.27201 0.54403 0.34330 1.00000 0.01020 O3 0.07469 0.53734 0.32410 1.00000 0.01130 O4 0.24128 0.75872 -0.23070 1.00000 0.01110 O5 0.14995 0.57497 -0.24790 1.00000 0.01050 O6 0.14069 0.65772 0.05240 1.00000 0.00880 O7 0.05252 0.66704 -0.23870 1.00000 0.00890 O8 -0.06568 0.54006 0.06190 1.00000 0.01060 H3 0.08900 0.54500 0.44800 1.00000 0.04000 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 NaX 0.01580 0.01580 0.01970 0.00790 0.00000 0.00000 KX 0.01580 0.01580 0.01970 0.00790 0.00000 0.00000 Fe3+Y 0.00730 0.00574 0.01080 0.00363 -0.00212 -0.00106 MgY 0.00730 0.00574 0.01080 0.00363 -0.00212 -0.00106 TiY 0.00730 0.00574 0.01080 0.00363 -0.00212 -0.00106 Fe3+Z 0.00523 0.00592 0.00732 0.00286 -0.00039 -0.00070 MgZ 0.00523 0.00592 0.00732 0.00286 -0.00039 -0.00070 AlZ 0.00523 0.00592 0.00732 0.00286 -0.00039 -0.00070 SiT 0.00570 0.00550 0.00790 0.00313 -0.00042 0.00020 B 0.00700 0.00600 0.01040 0.00350 -0.00160 -0.00080 O1 0.01650 0.01650 0.00890 0.00820 0.00000 0.00000 O2 0.00910 0.00720 0.01370 0.00360 0.00110 0.00220 O3 0.01700 0.01070 0.00830 0.00850 0.00080 0.00040 O4 0.00800 0.00800 0.01270 0.00060 0.00000 0.00000 O5 0.01420 0.00740 0.01230 0.00710 0.00210 0.00100 O6 0.00980 0.01060 0.00760 0.00610 -0.00010 0.00030 O7 0.00760 0.01180 0.00990 0.00680 -0.00010 0.00100 O8 0.01060 0.00490 0.01490 0.00260 -0.00380 -0.00090