#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007138.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9007138
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 = 100 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 Mg1.251 Mn1.899 O24 Si7.812'
_[local]_cod_chemical_formula_sum_orig
'Mn1.899 Fe3.938 Mg1.251 Ca.1 Si7.812 H2 O24'
_chemical_name_mineral           Manganogrunerite
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.1312
_cell_angle_gamma                90
_cell_length_a                   9.63541
_cell_length_b                   18.3403
_cell_length_c                   5.34220
_cell_volume                     922.972
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 0.08840 0.50000 0.15700 0.00380
FeM1 0.00000 0.08840 0.50000 0.68700 0.00380
MgM1 0.00000 0.08840 0.50000 0.15600 0.00380
MnM2 0.00000 0.17910 0.00000 0.18000 0.00431
FeM2 0.00000 0.17910 0.00000 0.45800 0.00431
MgM2 0.00000 0.17910 0.00000 0.36200 0.00431
MnM3 0.00000 0.00000 0.00000 0.05700 0.01722
FeM3 0.00000 0.00000 0.00000 0.72800 0.01722
MgM3 0.00000 0.00000 0.00000 0.21500 0.01722
MnM4 0.00000 0.25000 0.50000 0.58400 0.03293
CaM4 0.00000 0.25000 0.50000 0.05000 0.03293
FeM4 0.00000 0.25000 0.50000 0.36600 0.03293
SiT1 0.28090 0.08460 0.26850 0.95300 0.00899
FeT1 0.28090 0.08460 0.26850 0.04700 0.00899
SiT2 0.30260 0.16650 0.78510 1.00000 0.00671
H1 0.21410 0.00000 0.72800 1.00000 0.09119
O1 0.11290 0.08900 0.20570 1.00000 0.00963
O2 0.12280 0.17330 0.71340 1.00000 0.00773
O3 0.11170 0.00000 0.71450 1.00000 0.00317
O4 0.37300 0.24190 0.76700 1.00000 0.01140
O5 0.34900 0.12877 0.05750 1.00000 0.01153
O6 0.34510 0.12110 0.55270 1.00000 0.01191
O7 0.33620 0.00000 0.27200 1.00000 0.01393