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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/9/00/84/9008435.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9008435
loop_
_publ_author_name
'Kubel, F.'
'Crottaz, O.'
_publ_section_title
;
 Crystal structure of manganese chlorine boracite, Mn3B7O13Cl
 Locality: synthetic
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              924
_journal_page_last               924
_journal_volume                  211
_journal_year                    1996
_chemical_formula_sum            'B7 Cl Mn3 O13'
_chemical_name_mineral           Chambersite
_space_group_IT_number           29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.678
_cell_length_b                   8.688
_cell_length_c                   12.290
_cell_volume                     926.598
_exptl_crystal_density_diffrn    3.469
_[local]_cod_chemical_formula_sum_orig 'Mn3 B7 O13 Cl'
_cod_database_code               9008435
_amcsd_database_code             AMCSD#0010732
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,z
1/2-x,y,1/2+z
-x,-y,1/2+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
Mn1 0.00770 0.00810 0.01590 0.00040 0.00150 0.00000
Mn2 0.01370 0.01290 0.00830 -0.00450 -0.00010 -0.00030
Mn3 0.01530 0.01260 0.00740 0.00420 -0.00020 -0.00010
Cl 0.01640 0.01510 0.01600 0.00000 0.00140 0.00200
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn1 0.76170 0.25200 0.22110 ?
Mn2 0.48230 0.53330 0.49940 ?
Mn3 -0.01620 0.03340 0.50280 ?
B1 0.50300 0.49600 0.24900 0.01000
B2 0.25610 0.24900 0.49580 0.00900
B3 0.00200 -0.00500 0.24950 0.00900
B4 0.45610 0.24900 0.35060 0.01000
B5 0.24740 0.40100 0.16900 0.00800
B6 0.90450 0.75100 0.82090 0.01000
B7 0.75280 0.90200 0.66900 0.00700
O1 0.22830 0.25000 0.23600 0.00900
O2 0.54010 0.33170 0.27580 0.00900
O3 0.38270 0.32410 0.43430 0.00900
O4 0.97170 0.15990 0.27440 0.00900
O5 0.31710 0.36290 0.06530 0.00800
O6 0.16570 0.97500 0.22540 0.00900
O7 0.14320 0.18100 0.42220 0.01000
O8 0.33900 0.51360 0.22750 0.00900
O9 0.17650 0.12430 0.06390 0.01000
O10 0.95150 0.59330 0.83950 0.00900
O11 0.53470 0.90880 0.85130 0.00700
O12 0.90810 0.53650 0.65280 0.00800
O13 0.58970 0.94290 0.65880 0.00800
Cl 0.76910 0.25040 0.50870 ?