#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/71/9007139.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_9007139
loop_
_publ_author_name
'Reece, J. J.'
'Redfern, S. A. T.'
'Welch, M. D.'
'Henderson, C. M. B.'
'McCammon, C. A.'
_publ_section_title
;
 Temperature-dependent Fe-Mn order-disorder behaviour in amphiboles
 Sample: BM40798, T = 200 C
 Locality: Langban, Sweden
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              562
_journal_page_last               570
_journal_volume                  29
_journal_year                    2002
_chemical_formula_sum            'Ca0.1 Fe3.938 H2 Mg1.25 Mn1.9 O24 Si7.812'
_chemical_name_mineral           Manganogrunerite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.0842
_cell_angle_gamma                90
_cell_length_a                   9.64716
_cell_length_b                   18.3470
_cell_length_c                   5.34266
_cell_volume                     924.678
_diffrn_ambient_temperature      473.15
_exptl_crystal_density_diffrn    3.463
_[local]_cod_chemical_formula_sum_orig
'Mn1.9 Fe3.938 Mg1.25 Ca.1 Si7.812 H2 O24'
_cod_database_code               9007139
_amcsd_database_code             AMCSD#0008663
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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
MnM1 0.00000 0.08830 0.50000 0.15000 0.00659
FeM1 0.00000 0.08830 0.50000 0.68300 0.00659
MgM1 0.00000 0.08830 0.50000 0.16700 0.00659
MnM2 0.00000 0.17940 0.00000 0.19000 0.00481
FeM2 0.00000 0.17940 0.00000 0.44200 0.00481
MgM2 0.00000 0.17940 0.00000 0.36800 0.00481
MnM3 0.00000 0.00000 0.00000 0.06000 0.02140
FeM3 0.00000 0.00000 0.00000 0.76000 0.02140
MgM3 0.00000 0.00000 0.00000 0.18000 0.02140
MnM4 0.00000 0.25030 0.50000 0.58000 0.04053
CaM4 0.00000 0.25030 0.50000 0.05000 0.04053
FeM4 0.00000 0.25030 0.50000 0.37000 0.04053
SiT1 0.28130 0.08450 0.26890 0.95300 0.00963
FeT1 0.28130 0.08450 0.26890 0.04700 0.00963
SiT2 0.30180 0.16650 0.78460 1.00000 0.00874
H1 0.20800 0.00000 0.71800 1.00000 0.10765
O1 0.11370 0.08870 0.20660 1.00000 0.01191
O2 0.12240 0.17360 0.71170 1.00000 0.00975
O3 0.11070 0.00000 0.71480 1.00000 0.00557
O4 0.37280 0.24160 0.76700 1.00000 0.01381
O5 0.34840 0.12850 0.05640 1.00000 0.01444
O6 0.34520 0.12120 0.55310 1.00000 0.01482
O7 0.33610 0.00000 0.27110 1.00000 0.01482