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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/71/9007148.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_9007148
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 = 600 C
 Locality: Langban, Sweden
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              562
_journal_page_last               570
_journal_paper_doi               10.1007/s00269-002-0267-1
_journal_volume                  29
_journal_year                    2002
_chemical_formula_sum
'Ca0.1 Fe3.938 H2 Mg1.249 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                 101.8796
_cell_angle_gamma                90
_cell_length_a                   9.68245
_cell_length_b                   18.3848
_cell_length_c                   5.34572
_cell_volume                     931.210
_diffrn_ambient_temperature      873.15
_exptl_crystal_density_diffrn    3.438
_cod_original_formula_sum        'Mn1.901 Fe3.938 Mg1.249 Ca.1 Si7.812 H2 O24'
_cod_database_code               9007148
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 0.08700 0.50000 0.19600 0.02242
FeM1 0.00000 0.08700 0.50000 0.65200 0.02242
MgM1 0.00000 0.08700 0.50000 0.15200 0.02242
MnM2 0.00000 0.17930 0.00000 0.24300 0.00735
FeM2 0.00000 0.17930 0.00000 0.36000 0.00735
MgM2 0.00000 0.17930 0.00000 0.39700 0.00735
MnM3 0.00000 0.00000 0.00000 0.11900 0.03863
FeM3 0.00000 0.00000 0.00000 0.73000 0.03863
MgM3 0.00000 0.00000 0.00000 0.15100 0.03863
MnM4 0.00000 0.25620 0.50000 0.45200 0.07346
CaM4 0.00000 0.25620 0.50000 0.05000 0.07346
FeM4 0.00000 0.25620 0.50000 0.49800 0.07346
SiT1 0.28300 0.08380 0.26720 0.95300 0.01760
FeT1 0.28300 0.08380 0.26720 0.04700 0.01760
SiT2 0.29890 0.16630 0.78340 1.00000 0.01659
H1 0.19360 0.00000 0.70200 1.00000 0.18364
O1 0.11310 0.08810 0.20940 1.00000 0.02267
O2 0.12380 0.17370 0.71060 1.00000 0.02153
O3 0.11360 0.00000 0.71100 1.00000 0.02330
O4 0.37690 0.24070 0.76610 1.00000 0.02508
O5 0.34660 0.12720 0.05380 1.00000 0.02584
O6 0.34730 0.12100 0.55210 1.00000 0.03002
O7 0.33500 0.00000 0.27120 1.00000 0.02482