#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/99/9009949.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_9009949
loop_
_publ_author_name
'Belokoneva E L'
'Pletnev P A'
'Spiridonov E M'
_publ_section_title
;Crystal structure of low-manganese tinzenite (severginite) Note: O2 position
 not included in the paper, so we deduced it from the reported bondlengths
 Locality: Tungatarovskoe manganese deposit, Izhevsk, Udmurt Republic, Russia
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              934
_journal_page_last               937
_journal_volume                  42
_journal_year                    1997
_chemical_formula_sum
'Al1.8 B Ca1.65 Fe0.2 H0.5 Mg0.1 Mn1.2 O16 Si4'
_chemical_name_mineral           Manganaxinite
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.84
_cell_angle_beta                 98.16
_cell_angle_gamma                77.34
_cell_length_a                   7.162
_cell_length_b                   9.207
_cell_length_c                   8.972
_cell_volume                     571.390
_[local]_cod_chemical_formula_sum_orig
'Ca1.65 Mn1.2 Mg.1 (Fe.2 Al1.8) Si4 B O16 H.5'
_cod_database_code               9009949
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
Ca1 0.00887 0.00646 0.00836 -0.00013 -0.00114 0.00089
Mn1 0.00887 0.00646 0.00836 -0.00013 -0.00114 0.00089
Ca2 0.00937 0.00849 0.00798 -0.00241 -0.00279 0.00190
Mn2 0.00937 0.00849 0.00798 -0.00241 -0.00279 0.00190
Mn 0.00583 0.01216 0.00887 -0.00190 0.00051 0.00228
Mg 0.00583 0.01216 0.00887 -0.00190 0.00051 0.00228
Fe1 0.00709 0.00836 0.00747 -0.00025 0.00038 -0.00101
Al1 0.00709 0.00836 0.00747 -0.00025 0.00038 -0.00101
Al2 0.00646 0.00735 0.00696 -0.00063 0.00013 -0.00127
Fe2 0.00646 0.00735 0.00696 -0.00063 0.00013 -0.00127
Si1 0.00418 0.00380 0.00405 -0.00051 -0.00038 -0.00025
Si2 0.00291 0.00354 0.00367 -0.00038 0.00000 -0.00038
Si3 0.00443 0.00469 0.00329 0.00000 0.00063 0.00025
Si4 0.00304 0.00494 0.00342 -0.00051 0.00038 -0.00051
B 0.00456 0.00494 0.00481 -0.00051 0.00089 0.00000
O1 0.00583 0.00430 0.00823 0.00025 -0.00063 0.00000
O2 0.01114 0.00760 0.00722 -0.00177 0.00139 -0.00291
O3 0.00532 0.00443 0.00988 -0.00165 -0.00076 0.00076
O4 0.00798 0.01419 0.00811 -0.00367 -0.00089 0.00582
O5 0.00418 0.00988 0.00545 -0.00165 0.00076 0.00000
O6 0.00405 0.00557 0.00798 -0.00139 -0.00038 -0.00139
O7 0.00431 0.00456 0.00709 0.00025 0.00000 -0.00177
O8 0.00633 0.00798 0.00405 0.00051 0.00076 0.00051
O9 0.00519 0.00633 0.00519 0.00000 0.00152 0.00025
O10 0.00988 0.00925 0.00709 -0.00228 0.00000 -0.00291
O11 0.00963 0.01013 0.00709 -0.00291 0.00076 0.00443
O12 0.00431 0.00950 0.00545 -0.00152 0.00038 -0.00089
O13 0.00633 0.00785 0.00405 -0.00215 0.00051 -0.00127
O14 0.00481 0.00811 0.00684 0.00114 0.00038 -0.00190
O15 0.00405 0.00507 0.00583 -0.00013 0.00076 -0.00177
OH16 0.00469 0.00570 0.00659 0.00000 0.00025 -0.00089
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 0.74636 0.34794 0.39465 0.82500
Mn1 0.74636 0.34794 0.39465 0.17500
Ca2 0.18273 0.10074 0.08367 0.82500
Mn2 0.18273 0.10074 0.08367 0.17500
Mn 0.76769 0.59176 0.11298 0.85000
Mg 0.76769 0.59176 0.11298 0.10000
Fe1 0.05266 0.80046 0.25434 0.12000
Al1 0.05266 0.80046 0.25434 0.88000
Al2 0.35180 0.93610 0.42095 0.92000
Fe2 0.35180 0.93610 0.42095 0.08000
Si1 0.21046 0.45001 0.23341 1.00000
Si2 0.21906 0.27451 0.52291 1.00000
Si3 0.69890 0.25686 0.01140 1.00000
Si4 0.64166 0.01895 0.23042 1.00000
B 0.46210 0.63453 0.28681 1.00000
O1 0.05280 0.60280 0.19080 1.00000
O2 0.23170 0.33980 0.09400 1.00000
O3 0.41900 0.48700 0.31161 1.00000
O4 0.13630 0.37140 0.36900 1.00000
O5 0.02150 0.24240 0.56380 1.00000
O6 0.32600 0.38010 0.64490 1.00000
O7 0.38080 0.12730 0.49600 1.00000
O8 0.53450 0.34340 0.87720 1.00000
O9 0.87610 0.15570 0.93330 1.00000
O10 0.76800 0.36850 0.13820 1.00000
O11 0.60470 0.13452 0.08730 1.00000
O12 0.43620 0.98180 0.24360 1.00000
O13 0.72110 0.09960 0.38470 1.00000
O14 0.79360 0.87350 0.17790 1.00000
O15 0.32550 0.74630 0.35440 1.00000
O-H16 0.09600 0.99560 0.32250 1.00000