#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007147.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_9007147
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 = 600 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 Mg1.199 Mn1.897 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                 101.8720
_cell_angle_gamma                90
_cell_length_a                   9.68509
_cell_length_b                   18.3886
_cell_length_c                   5.34607
_cell_volume                     931.744
_diffrn_ambient_temperature      873.15
_exptl_crystal_density_diffrn    3.431
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_8275'
_[local]_cod_chemical_formula_sum_orig
'Mn1.897 Fe3.938 Mg1.199 Ca.1 Si7.812 H2 O24'
_cod_database_code               9007147
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 0.08730 0.50000 0.19900 0.02166
FeM1 0.00000 0.08730 0.50000 0.65800 0.02166
MgM1 0.00000 0.08730 0.50000 0.11600 0.02166
MnM2 0.00000 0.17960 0.00000 0.24800 0.00836
FeM2 0.00000 0.17960 0.00000 0.36200 0.00836
MgM2 0.00000 0.17960 0.00000 0.39000 0.00836
MnM3 0.00000 0.00000 0.00000 0.12900 0.03926
FeM3 0.00000 0.00000 0.00000 0.68400 0.03926
MgM3 0.00000 0.00000 0.00000 0.18700 0.03926
MnM4 0.00000 0.25630 0.50000 0.43700 0.06586
CaM4 0.00000 0.25630 0.50000 0.05000 0.06586
FeM4 0.00000 0.25630 0.50000 0.51300 0.06586
SiT1 0.28200 0.08410 0.26660 0.95300 0.01938
FeT1 0.28200 0.08410 0.26660 0.04700 0.01938
SiT2 0.29990 0.16600 0.78390 1.00000 0.01469
H1 0.19380 0.00000 0.69800 1.00000 0.16845
O1 0.11230 0.08820 0.20970 1.00000 0.02153
O2 0.12420 0.17370 0.70990 1.00000 0.02140
O3 0.11390 0.00000 0.71200 1.00000 0.02305
O4 0.37630 0.24030 0.76630 1.00000 0.02571
O5 0.34620 0.12710 0.05430 1.00000 0.02571
O6 0.34800 0.12100 0.55210 1.00000 0.02888
O7 0.33440 0.00000 0.27090 1.00000 0.02584