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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/99/9009953.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_9009953
loop_
_publ_author_name
'Belokoneva E L'
'Goryunova A N'
'Pletnev P A'
'Spiridonov E M'
_publ_section_title
;
 Crystal structure of high-manganese tinzenite from the Falotta deposit
 in Switzerland
 Locality: Falotta deposit, Switzerland
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              30
_journal_page_last               32
_journal_volume                  46
_journal_year                    2001
_chemical_formula_sum
'Al1.88 B Ca1.42 Fe0.21 H0.5 Mg0.03 Mn1.46 O16 Si4'
_[local]_cod_chemical_formula_sum_orig
'Ca1.42 Mn1.46 Mg.03 Fe.21 Al1.88 Si4 B O16 H.5'
_chemical_name_mineral           Tinzenite
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.88
_cell_angle_beta                 98.80
_cell_angle_gamma                77.05
_cell_length_a                   7.154
_cell_length_b                   9.126
_cell_length_c                   8.949
_cell_volume                     562.694
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
Ca1 0.74863 0.34796 0.39567 0.92500 0.01001
Mn1 0.74863 0.34796 0.39567 0.07500 0.01001
Ca2 0.18243 0.09821 0.08194 0.49500 0.00969
Mn2 0.18243 0.09821 0.08194 0.50500 0.00969
Mn 0.76444 0.59653 0.10811 0.88000 0.00964
Mg 0.76444 0.59653 0.10811 0.03000 0.00964
Fe2+ 0.76444 0.59653 0.10811 0.09000 0.00964
Al1 0.05050 0.80208 0.25116 0.90000 0.00646
Fe3+1 0.05050 0.80208 0.25116 0.10000 0.00646
Al2 0.35010 0.93754 0.41979 0.98000 0.00633
Fe3+2 0.35010 0.93754 0.41979 0.02000 0.00633
Si1 0.21060 0.44713 0.23749 1.00000 0.00608
Si2 0.21960 0.27535 0.52642 1.00000 0.00532
Si3 0.70660 0.25565 0.01412 1.00000 0.00621
Si4 0.63760 0.02065 0.22794 1.00000 0.00583
B 0.45940 0.63340 0.28530 1.00000 0.00583
O1 0.05890 0.60290 0.18600 1.00000 0.00798
O2 0.22960 0.32880 0.10400 1.00000 0.01191
O3 0.42030 0.48410 0.31300 1.00000 0.00849
O4 0.13200 0.37960 0.37680 1.00000 0.01127
O5 0.02400 0.24080 0.56690 1.00000 0.00836
O6 0.32870 0.37900 0.64950 1.00000 0.00735
O7 0.38150 0.12790 0.49680 1.00000 0.00722
O8 0.54500 0.34550 0.87890 1.00000 0.00760
O9 0.88450 0.14980 0.93940 1.00000 0.00861
O10 0.77520 0.36740 0.14100 1.00000 0.01064
O11 0.60380 0.13820 0.08770 1.00000 0.01191
O12 0.43020 0.98490 0.23940 1.00000 0.00925
O13 0.72020 0.09810 0.38410 1.00000 0.00747
O14 0.78830 0.87330 0.17290 1.00000 0.00899
O15 0.32350 0.74680 0.35330 1.00000 0.00697
O-H16 0.09360 0.99850 0.32050 1.00000 0.00798
_cod_database_code 9009953