#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005695.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_9005695
loop_
_publ_author_name
'Raade, G.'
'Chukanov, N. V.'
'Kolitsch, U.'
'Mockel, S.'
'Zadov, A. E.'
'Pekov, I. V.'
_publ_section_title
;
 Gjerdingenite-Mn from Norway - a new mineral species
 in the labuntsovite group: descriptive data and crystal structure
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              979
_journal_page_last               987
_journal_paper_doi               10.1127/0935-1221/2004/0016-0979
_journal_volume                  16
_journal_year                    2004
_chemical_compound_source
'Gjerdingselva, Lunner, Oppland, Oslo Region, Norway'
_chemical_formula_sum
'H16 K1.44 Mn1.013 Nb2.508 O34.56 Si8 Ti1.492'
_chemical_name_mineral           Gjerdingenite-Mn
_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                 117.62
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.563
_cell_length_b                   13.961
_cell_length_c                   7.851
_cell_volume                     1414.316
_database_code_amcsd             0007086
_exptl_crystal_density_diffrn    2.842
_cod_original_formula_sum
'O34.56 K1.44 Mn1.013 (Nb2.508 Ti1.492) Si8 H16'
_cod_database_code               9005695
loop_
_space_group_symop_operation_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
_atom_site_type_symbol
_atom_site_attached_hydrogens
WatB 0.43360 0.00000 0.73100 1.00000 0.10000 O 2
KB* 0.50000 0.82850 0.00000 0.72000 0.09000 K 0
WatB* 0.50000 0.82850 0.00000 0.28000 0.09000 O 2
WatC 0.08700 0.00000 0.33530 1.00000 0.03500 O 2
MnD 0.00000 0.00000 0.50000 0.83100 0.01970 Mn 0
MnD* 0.25100 0.00000 0.50100 0.09100 0.01700 Mn 0
Nb1 0.00000 0.76495 0.50000 0.54700 0.03210 Nb 0
Ti1 0.00000 0.76495 0.50000 0.45300 0.03210 Ti 0
Nb2 0.75000 0.75000 0.50000 0.70700 0.03570 Nb 0
Ti2 0.75000 0.75000 0.50000 0.29300 0.03570 Ti 0
Si1 0.20550 0.10880 0.79840 1.00000 0.01850 Si 0
Si2 0.68540 0.89040 0.75730 1.00000 0.01830 Si 0
O-H1 0.90180 0.76690 0.60810 1.00000 0.02310 O 1
O2 0.91810 0.88100 0.33510 1.00000 0.02850 O 0
O3 0.25850 0.87160 0.37400 1.00000 0.02900 O 0
O4 0.27070 0.82050 0.73070 1.00000 0.02590 O 0
O5 0.41530 0.82150 0.30320 1.00000 0.02860 O 0
O6 0.35630 0.00000 0.26780 1.00000 0.03300 O 0
O7 0.23260 0.87180 0.01950 1.00000 0.03100 O 0
O8 0.24110 0.00000 0.78220 1.00000 0.03100 O 0
Wat 0.00000 0.13400 0.00000 1.00000 0.11700 O 2
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
;
2023-05-18T11:39:37+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
;
2024-08-02T12:21:01+03:00
;Changed the following '_atom_site_aniso_label' values:
'KB'' -> 'KB*'
'WatB'' -> 'WatB*'
'OH1' -> 'O-H1'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007086
