#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$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_formula_units_Z            2
_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
MnM1C 0.50000 0.00000 0.50000 0.86400 0.01317 Mn 0
MgM1C 0.50000 0.00000 0.50000 0.08000 0.01317 Mg 0
CaM1C 0.50000 0.00000 0.50000 0.05000 0.01317 Ca 0
FeM1C 0.50000 0.00000 0.50000 0.00600 0.01317 Fe 0
MnM1N 0.49530 0.94730 0.27330 0.88400 0.01089 Mn 0
MgM1N 0.49530 0.94730 0.27330 0.06000 0.01089 Mg 0
CaM1N 0.49530 0.94730 0.27330 0.05000 0.01089 Ca 0
FeM1N 0.49530 0.94730 0.27330 0.00600 0.01089 Fe 0
MnM25 0.00910 0.13930 0.17170 0.88400 0.01013 Mn 0
MgM25 0.00910 0.13930 0.17170 0.06000 0.01013 Mg 0
CaM25 0.00910 0.13930 0.17170 0.05000 0.01013 Ca 0
FeM25 0.00910 0.13930 0.17170 0.00600 0.01013 Fe 0
MnM26 0.51280 0.25370 0.38800 0.87400 0.00912 Mn 0
MgM26 0.51280 0.25370 0.38800 0.07000 0.00912 Mg 0
CaM26 0.51280 0.25370 0.38800 0.05000 0.00912 Ca 0
FeM26 0.51280 0.25370 0.38800 0.00600 0.00912 Fe 0
MnM3 0.48600 0.87380 0.04160 0.74300 0.01482 Mn 0
MgM3 0.48600 0.87380 0.04160 0.21000 0.01482 Mg 0
CaM3 0.48600 0.87380 0.04160 0.04200 0.01482 Ca 0
FeM3 0.48600 0.87380 0.04160 0.00500 0.01482 Fe 0
Sil 0.07400 0.06730 0.38970 1.00000 0.00621 Si 0
Si2 0.07750 0.17510 0.83590 1.00000 0.00583 Si 0
O11 0.74170 0.06350 0.38800 1.00000 0.00937 O 0
O12 0.28370 0.42640 0.38750 1.00000 0.00633 O 0
O13 0.21200 0.11410 0.29730 1.00000 0.00798 O 0
O14 0.21380 0.15630 0.48240 1.00000 0.00887 O 0
O21 0.24680 0.32390 0.16230 1.00000 0.01026 O 0
O22 0.78140 0.96390 0.16220 1.00000 0.01127 O 0
O23 0.71510 0.28180 0.25800 1.00000 0.00899 O 0
O24 0.72060 0.23190 0.07320 1.00000 0.00874 O 0
O-H 0.25760 0.04400 0.05320 1.00000 0.01520 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:53:22+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:42+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH' -> 'O-H'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014839
