data_global _chemical_name_mineral 'Turtmannite' loop_ _publ_author_name 'Brugger J' 'Armbruster T' 'Meisser N' 'Hejny C' 'Grobety B' _journal_name_full 'American Mineralogist' _journal_volume 86 _journal_year 2001 _journal_page_first 1494 _journal_page_last 1505 _publ_section_title ; Description and crystal structure of turtmannite, a new mineral with a 68 Angstrom period related to mcgovernite Note: z-coordinate of Mn12 has been modified ; _database_code_amcsd 0002747 _chemical_formula_sum 'Mg26.64 Mn119 V14.28 As6.72 Si16.56 O291.6' _cell_length_a 8.259 _cell_length_b 8.259 _cell_length_c 204.3 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 12068.517 _exptl_crystal_density_diffrn 3.728 _symmetry_space_group_name_H-M 'R -3 c' 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,1/2+z' '2/3+x,1/3+x-y,5/6+z' '1/3+x,2/3+x-y,1/6+z' 'y,x,1/2-z' '2/3+y,1/3+x,5/6-z' '1/3+y,2/3+x,1/6-z' '-x+y,y,1/2+z' '2/3-x+y,1/3+y,5/6+z' '1/3-x+y,2/3+y,1/6+z' '-x,-x+y,1/2-z' '2/3-x,1/3-x+y,5/6-z' '1/3-x,2/3-x+y,1/6-z' '-y,-x,1/2+z' '2/3-y,1/3-x,5/6+z' '1/3-y,2/3-x,1/6+z' 'x-y,-y,1/2-z' '2/3+x-y,1/3-y,5/6-z' '1/3+x-y,2/3-y,1/6-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' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,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 Mg1 0.14120 0.42340 0.00010 0.74000 0.01400 Mn1 0.14120 0.42340 0.00010 0.26000 0.01400 Mn2 0.00000 0.00000 0.01010 1.00000 0.02200 Mg3 0.47100 0.10000 0.01450 0.48000 0.00600 V4 0.33333 0.66667 0.01440 0.89000 0.01500 As4 0.33333 0.66667 0.01440 0.11000 0.01500 Mn5 0.20710 0.25850 0.02374 1.00000 0.01910 As6 0.66667 0.33333 0.02396 0.26000 0.01500 Mn6 0.89700 0.37900 0.02351 0.15200 0.01000 Mg7 0.33333 0.66667 0.03491 0.78000 0.01400 Mn7 0.33333 0.66667 0.03491 0.22000 0.01400 Mn8 0.90390 0.35450 0.03505 0.84800 0.01730 As9 0.00000 0.00000 0.03833 0.51000 0.01300 V9 0.00000 0.00000 0.03833 0.49000 0.01300 Mn10 0.11890 0.41580 0.04864 1.00000 0.01580 Si11 0.66667 0.33333 0.04935 0.76000 0.01600 As11 0.66667 0.33333 0.04935 0.24000 0.01600 Mn12 0.00000 0.00000 0.05965 1.00000 0.03500 Mn13 0.42170 0.31360 0.06009 1.00000 0.01530 Si14 0.33333 0.66667 0.06192 1.00000 0.01200 Mn15 0.10720 0.40130 0.07179 1.00000 0.01470 Si16 0.66667 0.33333 0.07321 1.00000 0.01100 Mn17 -0.07460 -0.40790 0.08333 1.00000 0.01610 V18 0.00000 0.00000 0.08057 1.00000 0.01200 O1 0.48100 0.09600 0.00498 1.00000 0.02200 O2 0.33333 0.66667 0.00573 1.00000 0.02100 O3 0.05200 0.79900 0.00564 1.00000 0.02800 O4 0.22100 0.04500 0.01779 1.00000 0.02300 O5 0.38500 0.49400 0.01705 1.00000 0.03000 O6 0.66667 0.33333 0.01710 0.60000 0.03000 O7 0.69870 0.14900 0.02909 1.00000 0.02300 O8 0.56100 0.70900 0.02922 1.00000 0.01800 O9 0.00000 0.00000 0.02997 1.00000 0.01100 O10 0.95900 0.17000 0.04116 1.00000 0.01600 O11 0.11200 0.60700 0.04151 1.00000 0.02200 O12 0.66667 0.33333 0.04129 1.00000 0.01300 O13 0.63700 0.49800 0.05276 1.00000 0.01500 O14 0.18400 0.23300 0.05346 1.00000 0.01500 O15 0.33333 0.66667 0.05379 1.00000 0.01900 O16 0.66667 0.33333 0.06513 1.00000 0.01000 O17 0.36900 0.50500 0.06507 1.00000 0.01000 O18 -0.16200 -0.23600 0.06573 1.00000 0.01300 O19 0.15900 0.21000 0.07771 1.00000 0.01600 O20 0.87200 0.39200 0.07631 1.00000 0.01300 O21 0.00000 0.00000 0.08860 1.00000 0.01500