#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004038.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9004038
loop_
_publ_author_name
'Brugger J'
'Krivovichev S'
'Meisser N'
'Ansermet S'
'Armbruster T'
_publ_section_title
;
 Scheuchzerite, Na(Mn,Mg)9[VSi9O28(OH)](OH)3, a new single-chain silicate
 Sample: Fianel, Val Ferrera, Central Alps, Switzerland
;
_journal_name_full               'American Mineralogist'
_journal_page_first              937
_journal_page_last               943
_journal_volume                  91
_journal_year                    2006
_chemical_formula_sum            'Na.8 Mn8.57 Mg.63 V Si9 O32 H4.301'
_chemical_name_mineral           Scheuchzerite
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.222
_cell_angle_beta                 73.383
_cell_angle_gamma                71.987
_cell_length_a                   9.831
_cell_length_b                   10.107
_cell_length_c                   13.855
_cell_volume                     1254.126
loop_
_symmetry_equiv_pos_as_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
Na 0.13100 0.43580 0.29350 0.80000 0.02600
Mn1 0.07570 0.83100 0.01360 1.00000 0.00850
Mn2 0.56710 0.69370 0.15990 1.00000 0.01140
Mn3 0.15380 0.08230 0.56190 1.00000 0.01460
Mn4 0.71290 0.36340 0.19030 0.93000 0.00960
Mg4 0.71290 0.36340 0.19030 0.07000 0.00960
Mn5 0.74990 0.48350 0.96890 1.00000 0.01070
Mn6 0.32620 0.76450 0.58800 1.00000 0.00850
Mn7 0.47940 0.43530 0.61400 0.84000 0.01270
Mg7 0.47940 0.43530 0.61400 0.16000 0.01270
Mn8 0.63060 0.10390 0.63740 0.80000 0.01110
Mg8 0.63060 0.10390 0.63740 0.20000 0.01110
Mn9 0.14250 0.97110 0.78690 1.00000 0.01260
Mg 0.10900 0.55700 0.64900 0.20000 0.05000
V1 0.81670 0.23860 0.76930 0.89000 0.01000
V1A 0.95100 0.29700 0.77000 0.11000 0.01000
Si1 0.45500 0.74120 0.95010 1.00000 0.00580
Si2 0.28250 0.04740 0.96560 1.00000 0.00970
Si3 0.03710 0.14250 0.36560 1.00000 0.00580
Si4 -0.52000 0.18360 0.26580 1.00000 0.01020
Si5 0.69260 0.63040 0.54350 1.00000 0.00800
Si6 0.93400 0.55550 0.13660 1.00000 0.01130
Si7 0.08040 0.23710 0.14900 1.00000 0.00920
Si8 0.75390 0.73850 0.32570 1.00000 0.01300
Si9 0.84500 0.32510 0.55000 1.00000 0.00970
O1 0.31090 0.69260 0.95270 1.00000 0.00700
O-H2 0.49440 0.48020 0.75880 1.00000 0.01000
O3 0.54570 0.60380 0.53410 1.00000 0.01000
O4 -0.06820 0.20560 0.14290 1.00000 0.00700
O5 -0.09880 0.09250 0.35620 1.00000 0.01100
O6 0.14320 0.00980 0.94030 1.00000 0.01100
O7 0.69680 0.28720 0.55560 1.00000 0.01200
O-H8 0.26920 0.59270 0.66380 1.00000 0.01000
O9 0.91640 0.11860 0.83780 1.00000 0.01600
O10 -0.36150 0.19390 0.27230 1.00000 0.01500
O11 0.78920 0.53510 0.11610 1.00000 0.01000
O-H12 0.38110 0.93640 0.51200 1.00000 0.01000
O13 0.15070 0.03280 0.41700 1.00000 0.01000
O14 0.59750 0.72990 0.31740 1.00000 0.01100
O15 0.66670 0.18890 0.76880 1.00000 0.01600
O16 0.55370 0.64400 0.01750 1.00000 0.01300
O17 0.78990 0.87610 0.30670 1.00000 0.00900
O18 0.92660 0.24070 0.63540 1.00000 0.01300
O19 0.76030 0.40060 0.81980 1.00000 0.01900
O20 0.02020 0.64680 0.06280 1.00000 0.01300
O21 0.81170 0.48960 0.56680 1.00000 0.01300
O22 0.06490 0.40200 0.13870 1.00000 0.01200
O23 0.77160 0.70150 0.44200 1.00000 0.01800
O24 0.11090 0.19890 0.25730 1.00000 0.01600
O25 0.39490 0.90120 0.99020 1.00000 0.01900
O26 0.36610 0.12450 0.87200 0.50000 0.01100
O-H26 0.36610 0.12450 0.87200 0.50000 0.01100
O27 0.22450 0.15090 0.06430 1.00000 0.01600
O28 0.88940 0.61130 0.25590 1.00000 0.01900
O29 -0.52460 0.02580 0.26720 0.50000 0.02000
O-H29 -0.52460 0.02580 0.26720 0.50000 0.02000
O30 -0.03000 0.28630 0.43680 1.00000 0.01700
O31 0.65730 0.73240 0.63820 1.00000 0.01700
O32 0.55790 0.73200 0.83330 1.00000 0.00900
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
Mn1 0.00690 0.00620 0.00680 0.00410 0.00030 -0.00100
Mn2 0.00940 0.01170 0.00970 0.00180 -0.00170 -0.00520
Mn3 0.01510 0.01330 0.01070 0.00190 -0.00210 -0.00370
Mn4 0.01040 0.00720 0.00790 0.00120 -0.00140 -0.00170
Mg4 0.01040 0.00720 0.00790 0.00120 -0.00140 -0.00170
Mn5 0.01040 0.00990 0.00600 0.00370 -0.00070 0.00050
Mn6 0.00840 0.01050 0.00420 0.00000 -0.00090 -0.00090
Mn7 0.01200 0.01100 0.01200 -0.00220 -0.00030 -0.00160
Mg7 0.01200 0.01100 0.01200 -0.00220 -0.00030 -0.00160
Mn8 0.01100 0.01170 0.00610 0.00210 -0.00100 -0.00170
Mg8 0.01100 0.01170 0.00610 0.00210 -0.00100 -0.00170
Mn9 0.01410 0.01240 0.00480 0.00190 0.00170 -0.00360