#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/71/9007140.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_9007140
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 = 300 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 Fe3.937 H2 Mg1.249 Mn1.902 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                 102.0409
_cell_angle_gamma                90
_cell_length_a                   9.65866
_cell_length_b                   18.3543
_cell_length_c                   5.34388
_cell_volume                     926.509
_diffrn_ambient_temperature      573.15
_exptl_crystal_density_diffrn    3.456
_[local]_cod_chemical_formula_sum_orig
'Mn1.902 Fe3.937 Mg1.249 Ca.1 Si7.812 H2 O24'
_cod_database_code               9007140
_amcsd_database_code             AMCSD#0008664
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 0.15100 0.00975
FeM1 0.00000 0.08830 0.50000 0.69100 0.00975
MgM1 0.00000 0.08830 0.50000 0.15800 0.00975
MnM2 0.00000 0.17930 0.00000 0.19800 0.00443
FeM2 0.00000 0.17930 0.00000 0.42200 0.00443
MgM2 0.00000 0.17930 0.00000 0.38000 0.00443
MnM3 0.00000 0.00000 0.00000 0.06600 0.02660
FeM3 0.00000 0.00000 0.00000 0.76100 0.02660
MgM3 0.00000 0.00000 0.00000 0.17300 0.02660
MnM4 0.00000 0.25050 0.50000 0.56900 0.04053
CaM4 0.00000 0.25050 0.50000 0.05000 0.04053
FeM4 0.00000 0.25050 0.50000 0.38100 0.04053
SiT1 0.28170 0.08410 0.26760 0.95300 0.01064
FeT1 0.28170 0.08410 0.26760 0.04700 0.01064
SiT2 0.30170 0.16640 0.78550 1.00000 0.01077
H1 0.20550 0.00000 0.71100 1.00000 0.11779
O1 0.11360 0.08890 0.20750 1.00000 0.01355
O2 0.12340 0.17370 0.71190 1.00000 0.01343
O3 0.11210 0.00000 0.71510 1.00000 0.00836
O4 0.37420 0.24110 0.76740 1.00000 0.01646
O5 0.34830 0.12780 0.05580 1.00000 0.01710
O6 0.34530 0.12100 0.55310 1.00000 0.01735
O7 0.33570 0.00000 0.27120 1.00000 0.01684