#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009256.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_9009256
loop_
_publ_author_name
'Basso, R.'
'Giusta, A. D.'
_publ_section_title
;
 The crystal structure of a new manganese silicate
;
_journal_name_full
'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              332
_journal_page_last               342
_journal_volume                  138
_journal_year                    1980
_chemical_compound_source        'Liguria, Italy'
_chemical_formula_sum            'H2 Mn10 Na2.291 O38 Si11 V'
_chemical_name_mineral           Saneroite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.70
_cell_angle_beta                 117.11
_cell_angle_gamma                105.30
_cell_formula_units_Z            1
_cell_length_a                   9.741
_cell_length_b                   9.974
_cell_length_c                   9.108
_cell_volume                     745.192
_database_code_amcsd             0014712
_exptl_crystal_density_diffrn    3.503
_cod_original_formula_sum        'Na2.291 Mn10 Si11 V O38 H2'
_cod_database_code               9009256
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
Na1 0.50000 0.00000 0.50000 0.94100 0.03483 Na 0
Na2 0.18910 0.53360 0.44270 0.67500 0.02166 Na 0
Mn1 0.74360 0.98040 0.29480 1.00000 0.01545 Mn 0
Mn2 0.99750 0.21320 0.22160 1.00000 0.01241 Mn 0
Mn3 0.86210 0.88790 0.02940 1.00000 0.01115 Mn 0
Mn4 0.57370 0.66770 0.09870 1.00000 0.01127 Mn 0
Mn5 0.71710 0.55420 0.85320 1.00000 0.01482 Mn 0
Si1 0.87460 0.27570 0.82560 1.00000 0.01127 Si 0
Si2 0.03080 0.23900 0.60990 1.00000 0.00975 Si 0
Si3 0.20660 0.54910 0.77410 1.00000 0.01077 Si 0
Si4 0.47590 0.75740 0.73000 1.00000 0.01140 Si 0
Si5 0.61950 0.07820 0.89600 1.00000 0.01039 Si 0
Si6 0.60410 0.71240 0.48150 0.50000 0.00899 Si 0
V6 0.60410 0.71240 0.48150 0.50000 0.00899 V 0
O1 0.70580 0.16510 0.79570 1.00000 0.01672 O 0
O2 0.88550 0.22800 0.65830 1.00000 0.01621 O 0
O3 0.10910 0.40950 0.62080 1.00000 0.01494 O 0
O4 0.30120 0.66930 0.70760 1.00000 0.01621 O 0
O5 0.49730 0.92670 0.75430 1.00000 0.01596 O 0
O6 0.46330 0.71280 0.54830 1.00000 0.01849 O 0
O7 0.85600 0.43350 0.82380 1.00000 0.01494 O 0
O8 0.96460 0.72460 0.00790 1.00000 0.01381 O 0
O9 0.95340 0.15420 0.42380 1.00000 0.01507 O 0
O10 0.82780 0.81250 0.24630 1.00000 0.01254 O 0
O11 0.07920 0.60500 0.80360 1.00000 0.01608 O 0
O12 0.66540 0.49210 0.05930 1.00000 0.01305 O 0
O13 0.37690 0.27660 0.11860 1.00000 0.01241 O 0
O14 0.49660 0.14880 0.91010 1.00000 0.01469 O 0
O15 0.24140 0.94850 0.93610 1.00000 0.01368 O 0
O16 0.68340 0.87790 0.47490 1.00000 0.01659 O 0
O17 0.51790 0.60410 0.29780 1.00000 0.01469 O 0
O18 0.25620 0.34670 0.36960 1.00000 0.01710 O 0
O-h19 0.08970 0.05100 0.17390 1.00000 0.01494 O 0
H 0.84630 0.96490 0.72470 1.00000 0.03293 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:42:36+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
;
2024-08-02T12:21:14+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh19' -> 'O-h19'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014712
