#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/71/9007144.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_9007144
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 = 500 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 Mg1.252 Mn1.898 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                 101.9161
_cell_angle_gamma                90
_cell_length_a                   9.68020
_cell_length_b                   18.3852
_cell_length_c                   5.34547
_cell_volume                     930.846
_diffrn_ambient_temperature      773.15
_exptl_crystal_density_diffrn    3.440
_[local]_cod_chemical_formula_sum_orig
'Mn1.898 Fe3.938 Mg1.252 Ca.1 Si7.812 H2 O24'
_cod_database_code               9007144
_amcsd_database_code             AMCSD#0008668
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 0.08800 0.50000 0.19800 0.01646
FeM1 0.00000 0.08800 0.50000 0.65100 0.01646
MgM1 0.00000 0.08800 0.50000 0.15100 0.01646
MnM2 0.00000 0.17930 0.00000 0.22500 0.00595
FeM2 0.00000 0.17930 0.00000 0.39700 0.00595
MgM2 0.00000 0.17930 0.00000 0.37800 0.00595
MnM3 0.00000 0.00000 0.00000 0.11400 0.03483
FeM3 0.00000 0.00000 0.00000 0.69200 0.03483
MgM3 0.00000 0.00000 0.00000 0.19400 0.03483
MnM4 0.00000 0.25700 0.50000 0.46900 0.05826
CaM4 0.00000 0.25700 0.50000 0.05000 0.05826
FeM4 0.00000 0.25700 0.50000 0.48100 0.05826
SiT1 0.28130 0.08410 0.26690 0.95300 0.01444
FeT1 0.28130 0.08410 0.26690 0.04700 0.01444
SiT2 0.30100 0.16590 0.78490 1.00000 0.01317
H1 0.19880 0.00000 0.70600 1.00000 0.14945
O1 0.11260 0.08830 0.20900 1.00000 0.01887
O2 0.12410 0.17370 0.70990 1.00000 0.01824
O3 0.11480 0.00000 0.71460 1.00000 0.01735
O4 0.37620 0.24040 0.76700 1.00000 0.02280
O5 0.34650 0.12720 0.05430 1.00000 0.02330
O6 0.34710 0.12080 0.55290 1.00000 0.02267
O7 0.33450 0.00000 0.26910 1.00000 0.02166