#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/71/9007143.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_9007143
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 = 450 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 Mg1.25 Mn1.901 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                 101.9463
_cell_angle_gamma                90
_cell_length_a                   9.67514
_cell_length_b                   18.3750
_cell_length_c                   5.34480
_cell_volume                     929.623
_diffrn_ambient_temperature      723.15
_exptl_crystal_density_diffrn    3.444
_[local]_cod_chemical_formula_sum_orig
'Mn1.901 Fe3.937 Mg1.25 Ca.1 Si7.812 H2 O24'
_cod_database_code               9007143
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 0.08810 0.50000 0.17500 0.01393
FeM1 0.00000 0.08810 0.50000 0.65800 0.01393
MgM1 0.00000 0.08810 0.50000 0.16700 0.01393
MnM2 0.00000 0.17980 0.00000 0.22000 0.00595
FeM2 0.00000 0.17980 0.00000 0.40100 0.00595
MgM2 0.00000 0.17980 0.00000 0.37900 0.00595
MnM3 0.00000 0.00000 0.00000 0.10700 0.03293
FeM3 0.00000 0.00000 0.00000 0.73500 0.03293
MgM3 0.00000 0.00000 0.00000 0.15800 0.03293
MnM4 0.00000 0.25620 0.50000 0.50200 0.04939
CaM4 0.00000 0.25620 0.50000 0.05000 0.04939
FeM4 0.00000 0.25620 0.50000 0.44800 0.04939
SiT1 0.28220 0.08420 0.26690 0.95300 0.01406
FeT1 0.28220 0.08420 0.26690 0.04700 0.01406
SiT2 0.30100 0.16580 0.78570 1.00000 0.01317
H1 0.19840 0.00000 0.70100 1.00000 0.14058
O1 0.11240 0.08850 0.20750 1.00000 0.01634
O2 0.12470 0.17380 0.71170 1.00000 0.01824
O3 0.11470 0.00000 0.71490 1.00000 0.01330
O4 0.37620 0.24030 0.76750 1.00000 0.02229
O5 0.34660 0.12740 0.05500 1.00000 0.02153
O6 0.34690 0.12070 0.55300 1.00000 0.02267
O7 0.33530 0.00000 0.27020 1.00000 0.02039