#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007146.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_9007146
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 II, T = 550 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 Mg1.251 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                 101.8999
_cell_angle_gamma                90
_cell_length_a                   9.68170
_cell_length_b                   18.3862
_cell_length_c                   5.34561
_cell_volume                     931.120
_diffrn_ambient_temperature      823.15
_exptl_crystal_density_diffrn    3.439
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_8274'
_[local]_cod_chemical_formula_sum_orig
'Mn1.9 Fe3.937 Mg1.251 Ca.1 Si7.812 H2 O24'
_cod_database_code               9007146
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 0.19500 0.01988
FeM1 0.00000 0.08730 0.50000 0.65400 0.01988
MgM1 0.00000 0.08730 0.50000 0.15100 0.01988
MnM2 0.00000 0.17920 0.00000 0.23000 0.00722
FeM2 0.00000 0.17920 0.00000 0.38900 0.00722
MgM2 0.00000 0.17920 0.00000 0.38100 0.00722
MnM3 0.00000 0.00000 0.00000 0.11000 0.03850
FeM3 0.00000 0.00000 0.00000 0.70300 0.03850
MgM3 0.00000 0.00000 0.00000 0.18700 0.03850
MnM4 0.00000 0.25680 0.50000 0.47000 0.06079
CaM4 0.00000 0.25680 0.50000 0.05000 0.06079
FeM4 0.00000 0.25680 0.50000 0.48000 0.06079
SiT1 0.28190 0.08420 0.26660 0.95300 0.01596
FeT1 0.28190 0.08420 0.26660 0.04700 0.01596
SiT2 0.29990 0.16600 0.78420 1.00000 0.01431
H1 0.19600 0.00000 0.69800 1.00000 0.15958
O1 0.11260 0.08800 0.20830 1.00000 0.01925
O2 0.12420 0.17380 0.71070 1.00000 0.02115
O3 0.11410 0.00000 0.71230 1.00000 0.02026
O4 0.37660 0.24050 0.76520 1.00000 0.02356
O5 0.34650 0.12750 0.05470 1.00000 0.02520
O6 0.34760 0.12070 0.55270 1.00000 0.02634
O7 0.33550 0.00000 0.27200 1.00000 0.02356