data_global _chemical_name_mineral 'Rogermitchellite' loop_ _publ_author_name 'McDonald A M' 'Chao G Y' _journal_name_full 'The Canadian Mineralogist' _journal_volume 48 _journal_year 2010 _journal_page_first 267 _journal_page_last 278 _publ_section_title ; Rogermitchellite, Na12(Sr,Na)24Ba4Zr26Si78(B,Si)12O246(OH)24*18H2O, a new mineral species from Mont Saint-Hilaire, Quebec: Description, structure determination and relationship with HFSE-bearing cyclosilicates ; _database_code_amcsd 0006329 _chemical_compound_source 'Mont Saint-Hilaire, Quebec, Canada' _chemical_formula_sum 'Na7.2 Sr10.8 Ba2 Zr13 Si40.5 B4.5 O144.72 H31.44' _cell_length_a 26.509 _cell_length_b 26.509 _cell_length_c 9.975 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 6070.581 _exptl_crystal_density_diffrn 3.340 _symmetry_space_group_name_H-M 'P -3 c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,1/2+z' 'y,-x+y,-z' '-x,-x+y,1/2-z' '-x+y,-x,z' '-x+y,y,1/2+z' '-x,-y,-z' 'y,x,1/2-z' '-y,x-y,z' 'x,x-y,1/2+z' 'x-y,x,-z' 'x-y,-y,1/2-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 Na1 0.91840 0.83700 0.49900 1.00000 0.05900 Sr1 0.67649 0.58170 0.50050 0.91000 0.01700 Na1 0.67649 0.58170 0.50050 0.09000 0.01700 Sr2 0.90510 0.58160 0.49970 0.89000 0.01600 Na2 0.90510 0.58160 0.49970 0.11000 0.01600 Ba 0.66667 0.33333 0.50000 1.00000 0.01960 Zr1 0.83860 0.41930 0.50000 1.00000 0.01050 Zr2 0.83890 0.67753 0.49990 1.00000 0.01090 Zr3 0.00000 0.00000 0.50000 1.00000 0.00730 Si1 0.93550 0.67690 0.25010 1.00000 0.01000 Si2 0.68020 0.44700 0.25010 1.00000 0.00700 Si3 0.80860 0.48920 0.24980 1.00000 0.00900 Si4 0.93540 0.41920 0.25000 1.00000 0.01100 Si5 0.76700 0.57640 0.25020 1.00000 0.01000 Si6 0.93410 0.77160 0.74960 1.00000 0.01400 Si7 0.00000 0.90420 0.75000 1.00000 0.01000 B1 0.00000 0.61480 0.25000 0.78000 0.07000 Si1 0.00000 0.61480 0.25000 0.22000 0.07000 B2 0.00000 0.64430 0.75000 0.72000 0.05000 Si2 0.00000 0.64430 0.75000 0.28000 0.05000 O1 0.77270 0.35610 0.38400 1.00000 0.01000 O2 0.90250 0.41560 0.38700 1.00000 0.01400 O3 0.70300 0.51830 0.25000 1.00000 0.01300 O4 0.77230 0.61200 0.38400 1.00000 0.01900 O5 0.00000 0.52220 0.75000 1.00000 0.00900 O6 0.84030 0.61240 0.61700 1.00000 0.01600 O7 0.90100 0.67290 0.38600 1.00000 0.01200 O8 0.94680 0.58270 0.75100 1.00000 0.01400 O9 0.83990 0.48390 0.11900 1.00000 0.01100 O10 0.73840 0.44090 0.25100 1.00000 0.01000 O11 0.84030 0.48420 0.38000 1.00000 0.01400 O12 0.99970 0.93530 0.61600 1.00000 0.02000 O13 0.81490 0.55370 0.24900 1.00000 0.01100 O14 0.64340 0.41620 0.11700 1.00000 0.01100 O15 0.90260 0.48740 0.61200 1.00000 0.01500 O16 0.00000 0.73590 0.25000 1.00000 0.01400 O17 0.94580 0.62040 0.25000 1.00000 0.01200 O18 0.00000 0.77980 0.75000 1.00000 0.01700 O19 0.90070 0.67270 0.11400 1.00000 0.01000 O20 0.90160 0.74110 0.61500 1.00000 0.02100 O21 0.94260 0.83800 0.75100 1.00000 0.02200 O22 0.83920 0.74100 0.38400 1.00000 0.02000 O-H23 0.99950 0.58480 0.37700 1.00000 0.02800 O-H24 0.00000 0.67280 0.61700 1.00000 0.02900 Wat25 0.99990 0.83320 0.41100 1.00000 0.06700 Wat26 0.00000 0.50000 0.50000 0.40000 0.10000 Wat27 0.99900 0.75800 0.96100 0.42000 0.10000 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 Na1 0.04600 0.04800 0.08800 0.02600 -0.01600 -0.01600 Sr1 0.01400 0.01700 0.01700 0.00600 0.00000 -0.00200 Na1 0.01400 0.01700 0.01700 0.00600 0.00000 -0.00200 Sr2 0.01500 0.01500 0.01800 0.00800 0.00300 0.00300 Na2 0.01500 0.01500 0.01800 0.00800 0.00300 0.00300 Ba 0.01580 0.01580 0.02700 0.00790 0.00000 0.00000 Zr1 0.00880 0.01300 0.00870 0.00500 0.00050 0.00000 Zr2 0.01200 0.01200 0.00870 0.00600 0.00200 0.00010 Zr3 0.01000 0.01000 0.00100 0.00520 0.00000 0.00000 Si1 0.00600 0.00400 0.01600 -0.00100 0.00000 0.00000 Si2 0.00900 0.00200 0.01100 0.00500 0.00000 0.00000 Si3 0.00900 0.00800 0.01000 0.00500 0.00000 0.00000 Si4 0.01000 0.01400 0.01000 0.00600 0.00100 -0.00100 Si5 0.00800 0.00900 0.01200 0.00400 -0.00100 0.00100 Si6 0.01600 0.01300 0.01400 0.00600 -0.00100 -0.00300 Si7 0.01100 0.01400 0.00400 0.00500 -0.00100 0.00000 B1 0.03000 0.15000 0.07000 0.08000 0.02000 0.08000 Si1 0.03000 0.15000 0.07000 0.08000 0.02000 0.08000 B2 0.02000 0.02000 0.07000 0.00000 -0.11000 0.07000 Si2 0.02000 0.02000 0.07000 0.00000 -0.11000 0.07000 O1 0.02200 0.00800 0.00000 0.00800 -0.01100 -0.00900 O2 0.01400 0.01500 0.00700 0.00400 0.00600 0.00200 O3 0.00200 0.00000 0.02200 -0.01000 0.00400 0.00200 O4 0.01200 0.00500 0.03100 -0.00200 -0.00100 -0.00900 O5 0.01300 0.01000 0.00600 0.00600 -0.00200 -0.00100 O6 0.01500 0.00400 0.02500 0.00300 0.00900 0.00300 O7 0.01600 0.00600 0.01600 0.00800 0.00700 0.00000 O8 0.01800 0.00700 0.02200 0.01000 0.00100 0.00200 O9 0.02100 0.00600 0.00900 0.00800 0.00500 0.00000 O11 0.01700 0.01200 0.01200 0.00600 -0.00100 -0.00200 O12 0.02300 0.02200 0.01400 0.01000 0.00300 0.00600 O13 0.01100 0.00300 0.02300 0.00600 0.00100 -0.00300 O14 0.01000 0.01000 0.00900 0.00100 -0.00900 0.00100 O15 0.01900 0.02200 0.00500 0.01100 0.00000 -0.00300 O17 0.01200 0.01300 0.01500 0.00800 0.00100 0.00300 O18 0.01300 0.01000 0.03000 0.00600 0.00300 0.00100 O19 0.01400 0.00600 0.01200 0.00600 -0.00900 0.00500 O20 0.01900 0.02800 0.01700 0.01200 -0.01400 -0.01800 O22 0.02400 0.02800 0.01300 0.01600 0.00300 0.01700 O-H23 0.04200 0.02000 0.02000 0.01900 -0.00300 0.01600 O-H24 0.00300 0.04000 0.03000 0.00100 0.00300 0.00200 Wat25 0.08000 0.06000 0.07000 0.04000 -0.01000 -0.01000