#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/06/9000656.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_9000656
loop_
_publ_author_name
'Wan, C.'
'Ghose, S.'
_publ_section_title
;
 Inesite, a hydrated calcium manganese silicate with five-tetrahedral-repeat
 double chains
;
_journal_name_full               'American Mineralogist'
_journal_page_first              563
_journal_page_last               571
_journal_volume                  63
_journal_year                    1978
_chemical_formula_sum            'Ca2 H11.912 Mn7 O34.956 Si10'
_chemical_name_mineral           Inesite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.15
_cell_angle_beta                 132.07
_cell_angle_gamma                96.64
_cell_formula_units_Z            1
_cell_length_a                   8.889
_cell_length_b                   9.247
_cell_length_c                   11.975
_cell_volume                     724.410
_database_code_amcsd             0000669
_exptl_crystal_density_diffrn    3.019
_cod_original_cell_volume        724.409
_cod_original_formula_sum        'Ca2 Mn7 Si10 O34.956 H11.912'
_cod_database_code               9000656
loop_
_space_group_symop_operation_xyz
x,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
Ca 0.38823 0.26154 0.10164 1.00000 ? Ca 0
Mn1 0.00000 0.00000 0.00000 1.00000 ? Mn 0
Mn2 0.09978 0.07665 0.77404 1.00000 ? Mn 0
Mn3 0.20633 0.11273 0.55863 1.00000 ? Mn 0
Mn4 0.30756 0.15973 0.33874 1.00000 ? Mn 0
Si1 0.13271 0.72738 0.77309 1.00000 ? Si 0
Si2 0.21219 0.75524 0.55699 1.00000 ? Si 0
Si3 0.01735 0.60119 0.26428 1.00000 ? Si 0
Si4 0.31748 0.81419 0.28134 1.00000 ? Si 0
Si5 0.40405 0.88778 0.08109 1.00000 ? Si 0
O1 0.65300 0.21680 0.05600 1.00000 ? O 0
O2 0.95680 0.42830 0.21190 1.00000 ? O 0
O3 0.02650 0.15580 0.30870 1.00000 ? O 0
O4 0.79200 0.30690 0.31400 1.00000 ? O 0
O5 0.92670 0.11400 0.52950 1.00000 ? O 0
O6 0.89880 0.38650 0.56530 1.00000 ? O 0
O7 0.55150 0.20710 0.35090 1.00000 ? O 0
O8 0.16360 0.30380 0.84710 1.00000 ? O 0
O9 0.78260 0.34520 0.71480 1.00000 ? O 0
O10 0.82800 0.06300 0.76390 1.00000 ? O 0
O11 0.68400 0.21440 0.85420 1.00000 ? O 0
O12 0.45120 0.14490 0.56440 1.00000 ? O 0
O13 0.27280 0.02360 0.00800 1.00000 ? O 0
O14 0.35350 0.07360 0.78800 1.00000 ? O 0
O-h 0.13320 0.21610 0.10740 1.00000 ? O 0
OW1 0.26400 0.36000 0.59570 1.00000 ? O 0
OW2 0.54980 0.49050 0.87990 1.00000 ? O 0
OW3 0.40240 0.41590 0.43990 0.47800 ? O 0
H1 0.02500 0.28100 0.06400 1.00000 0.05066 H 0
H2 0.12700 0.37300 0.52800 1.00000 0.05066 H 0
H3 0.31500 0.37900 0.54400 1.00000 0.05066 H 0
H4 0.64000 0.43300 0.95000 1.00000 0.05066 H 0
H5 0.48300 0.43300 0.78800 1.00000 0.05066 H 0
H6 0.55300 0.41300 0.52700 0.47800 0.05066 H 0
H7 0.34800 0.46600 0.36300 0.47800 0.05066 H 0
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
;
2023-05-10T18:46:36+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
;
2024-08-02T12:19:47+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 0000669
