#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/71/9007145.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_9007145
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 = 550 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                 101.8916
_cell_angle_gamma                90
_cell_length_a                   9.68373
_cell_length_b                   18.3884
_cell_length_c                   5.34604
_cell_formula_units_Z            2
_cell_volume                     931.530
_diffrn_ambient_temperature      823.15
_exptl_crystal_density_diffrn    3.437
_cod_original_formula_sum        'Mn1.901 Fe3.937 Mg1.25 Ca.1 Si7.812 H2 O24'
_cod_database_code               9007145
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 0.08800 0.50000 0.19500 0.01976
FeM1 0.00000 0.08800 0.50000 0.65200 0.01976
MgM1 0.00000 0.08800 0.50000 0.15300 0.01976
MnM2 0.00000 0.17940 0.00000 0.23600 0.00760
FeM2 0.00000 0.17940 0.00000 0.38700 0.00760
MgM2 0.00000 0.17940 0.00000 0.37700 0.00760
MnM3 0.00000 0.00000 0.00000 0.11500 0.03888
FeM3 0.00000 0.00000 0.00000 0.69500 0.03888
MgM3 0.00000 0.00000 0.00000 0.19000 0.03888
MnM4 0.00000 0.25680 0.50000 0.46200 0.06333
CaM4 0.00000 0.25680 0.50000 0.05000 0.06333
FeM4 0.00000 0.25680 0.50000 0.48800 0.06333
SiT1 0.28210 0.08390 0.26580 0.95300 0.01710
FeT1 0.28210 0.08390 0.26580 0.04700 0.01710
SiT2 0.30010 0.16630 0.78520 1.00000 0.01469
H1 0.19340 0.00000 0.69500 1.00000 0.16591
O1 0.11230 0.08850 0.20810 1.00000 0.02026
O2 0.12500 0.17400 0.71080 1.00000 0.02090
O3 0.11380 0.00000 0.71260 1.00000 0.01988
O4 0.37690 0.24070 0.76720 1.00000 0.02444
O5 0.34650 0.12720 0.05430 1.00000 0.02495
O6 0.34730 0.12100 0.55230 1.00000 0.02685
O7 0.33400 0.00000 0.27000 1.00000 0.02457
