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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/17/9011746.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_9011746
loop_
_publ_author_name
'Kato, T.'
'Ito, Y.'
'Hashimoto, N.'
_publ_section_title
;
 The crystal structures of sonolite and jerrygibbsite
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              410
_journal_page_last               430
_journal_volume                  1989
_journal_year                    1989
_chemical_compound_source
'Hokkejino mine, Kyoto Prefecture, Honshu, Japan'
_chemical_formula_sum            'Ca0.434 Fe0.052 H2 Mg0.88 Mn7.634 O18 Si4'
_chemical_name_mineral           Sonolite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2xab'
_symmetry_space_group_name_H-M   'P 21/b 1 1'
_cell_angle_alpha                100.30
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.872
_cell_length_b                   10.669
_cell_length_c                   14.287
_cell_volume                     730.662
_database_code_amcsd             0014839
_exptl_crystal_density_diffrn    3.925
_cod_original_formula_sum        '(Mn7.634 Mg.88 Ca.434 Fe.052) Si4 O18 H2'
_cod_database_code               9011746
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
MnM1C 0.01089 0.01742 0.01151 0.00070 -0.00191 0.00120
MgM1C 0.01089 0.01742 0.01151 0.00070 -0.00191 0.00120
CaM1C 0.01089 0.01742 0.01151 0.00070 -0.00191 0.00120
FeM1C 0.01089 0.01742 0.01151 0.00070 -0.00191 0.00120
MnM1N 0.00899 0.01373 0.01001 0.00093 -0.00121 -0.00486
MgM1N 0.00899 0.01373 0.01001 0.00093 -0.00121 -0.00486
CaM1N 0.00899 0.01373 0.01001 0.00093 -0.00121 -0.00486
FeM1N 0.00899 0.01373 0.01001 0.00093 -0.00121 -0.00486
MnM25 0.01146 0.00904 0.00941 0.00091 0.00059 -0.00135
MgM25 0.01146 0.00904 0.00941 0.00091 0.00059 -0.00135
CaM25 0.01146 0.00904 0.00941 0.00091 0.00059 -0.00135
FeM25 0.01146 0.00904 0.00941 0.00091 0.00059 -0.00135
MnM26 0.00914 0.00821 0.00931 -0.00031 -0.00038 -0.00172
MgM26 0.00914 0.00821 0.00931 -0.00031 -0.00038 -0.00172
CaM26 0.00914 0.00821 0.00931 -0.00031 -0.00038 -0.00172
FeM26 0.00914 0.00821 0.00931 -0.00031 -0.00038 -0.00172
MnM3 0.01399 0.01636 0.01321 0.00052 -0.00031 -0.00067
MgM3 0.01399 0.01636 0.01321 0.00052 -0.00031 -0.00067
CaM3 0.01399 0.01636 0.01321 0.00052 -0.00031 -0.00067
FeM3 0.01399 0.01636 0.01321 0.00052 -0.00031 -0.00067
Sil 0.00432 0.00893 0.00541 0.00039 0.00049 -0.00187
Si2 0.00352 0.00648 0.00761 0.00041 -0.00045 -0.00254
O11 0.00803 0.01183 0.00831 -0.00150 -0.00049 -0.00419
O12 0.00791 0.00553 0.00691 0.00130 0.00035 -0.00463
O13 0.00427 0.01195 0.00881 0.00148 0.00173 -0.00164
O14 0.00699 0.01262 0.00701 0.00127 -0.00146 -0.00351
O21 0.00524 0.01557 0.01081 -0.00021 0.00149 0.00000
O22 0.01047 0.00994 0.01281 -0.00010 0.00042 -0.00022
O23 0.00856 0.00988 0.00841 0.00199 -0.00146 -0.00187
O24 0.00891 0.00720 0.01181 0.00142 -0.00125 -0.00658
OH 0.01532 0.01485 0.02032 0.00503 0.01183 0.00157
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
MnM1C 0.50000 0.00000 0.50000 0.86400 0.01317
MgM1C 0.50000 0.00000 0.50000 0.08000 0.01317
CaM1C 0.50000 0.00000 0.50000 0.05000 0.01317
FeM1C 0.50000 0.00000 0.50000 0.00600 0.01317
MnM1N 0.49530 0.94730 0.27330 0.88400 0.01089
MgM1N 0.49530 0.94730 0.27330 0.06000 0.01089
CaM1N 0.49530 0.94730 0.27330 0.05000 0.01089
FeM1N 0.49530 0.94730 0.27330 0.00600 0.01089
MnM25 0.00910 0.13930 0.17170 0.88400 0.01013
MgM25 0.00910 0.13930 0.17170 0.06000 0.01013
CaM25 0.00910 0.13930 0.17170 0.05000 0.01013
FeM25 0.00910 0.13930 0.17170 0.00600 0.01013
MnM26 0.51280 0.25370 0.38800 0.87400 0.00912
MgM26 0.51280 0.25370 0.38800 0.07000 0.00912
CaM26 0.51280 0.25370 0.38800 0.05000 0.00912
FeM26 0.51280 0.25370 0.38800 0.00600 0.00912
MnM3 0.48600 0.87380 0.04160 0.74300 0.01482
MgM3 0.48600 0.87380 0.04160 0.21000 0.01482
CaM3 0.48600 0.87380 0.04160 0.04200 0.01482
FeM3 0.48600 0.87380 0.04160 0.00500 0.01482
Sil 0.07400 0.06730 0.38970 1.00000 0.00621
Si2 0.07750 0.17510 0.83590 1.00000 0.00583
O11 0.74170 0.06350 0.38800 1.00000 0.00937
O12 0.28370 0.42640 0.38750 1.00000 0.00633
O13 0.21200 0.11410 0.29730 1.00000 0.00798
O14 0.21380 0.15630 0.48240 1.00000 0.00887
O21 0.24680 0.32390 0.16230 1.00000 0.01026
O22 0.78140 0.96390 0.16220 1.00000 0.01127
O23 0.71510 0.28180 0.25800 1.00000 0.00899
O24 0.72060 0.23190 0.07320 1.00000 0.00874
O-H 0.25760 0.04400 0.05320 1.00000 0.01520