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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/71/9007137.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_9007137
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 = 25 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 Fe3.937 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                 102.1748
_cell_angle_gamma                90
_cell_length_a                   9.63005
_cell_length_b                   18.3425
_cell_length_c                   5.34374
_cell_formula_units_Z            2
_cell_volume                     922.684
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    3.470
_cod_original_formula_sum        'Mn1.901 Fe3.937 Mg1.25 Ca.1 Si7.812 H2 O24'
_cod_database_code               9007137
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 0.08838 0.50000 0.15600 0.00253
FeM1 0.00000 0.08838 0.50000 0.69800 0.00253
MgM1 0.00000 0.08838 0.50000 0.14600 0.00253
MnM2 0.00000 0.17900 0.00000 0.18000 0.00405
FeM2 0.00000 0.17900 0.00000 0.45800 0.00405
MgM2 0.00000 0.17900 0.00000 0.36200 0.00405
MnM3 0.00000 0.00000 0.00000 0.05900 0.01343
FeM3 0.00000 0.00000 0.00000 0.70700 0.01343
MgM3 0.00000 0.00000 0.00000 0.23400 0.01343
MnM4 0.00000 0.24980 0.50000 0.58500 0.03546
CaM4 0.00000 0.24980 0.50000 0.05000 0.03546
FeM4 0.00000 0.24980 0.50000 0.36500 0.03546
SiT1 0.28070 0.08450 0.26880 0.95300 0.00798
FeT1 0.28070 0.08450 0.26880 0.04700 0.00798
SiT2 0.30280 0.16668 0.78450 1.00000 0.00583
H1 0.21260 0.00000 0.72300 1.00000 0.08106
O1 0.11290 0.08886 0.20560 1.00000 0.00735
O2 0.12280 0.17314 0.71280 1.00000 0.00608
O3 0.11070 0.00000 0.71410 1.00000 0.00063
O4 0.37320 0.24205 0.76670 1.00000 0.00988
O5 0.34870 0.12917 0.05790 1.00000 0.00861
O6 0.34590 0.12103 0.55290 1.00000 0.00988
O7 0.33790 0.00000 0.27290 1.00000 0.01140