#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/35/9003561.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_9003561
loop_
_publ_author_name
'Armbruster, T.'
'Krivovichev, S. V.'
'Weber, T.'
'Gnos, E.'
'Organova, N. N.'
'Yakovenchuk, V. N.'
_publ_section_title
;
 Origin of diffuse superstructure reflections in labuntsovite-group minerals
 Sample A2 at T = 22 deg C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1655
_journal_page_last               1666
_journal_volume                  89
_journal_year                    2004
_chemical_compound_source
'Khibiny alkaline complex, Kola peninsula, Russia'
_chemical_formula_sum
'Ba0.906 H11.6 K1.708 Mn0.493 Na2.196 O32.986 Si8 Ti4'
_chemical_name_mineral           Lemmleinite-Ba
_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                 116.709
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2446
_cell_length_b                   13.7884
_cell_length_c                   7.7798
_cell_volume                     1364.993
_database_code_amcsd             0003653
_diffrn_ambient_temperature      295.15
_exptl_crystal_density_diffrn    2.979
_cod_original_formula_sum
'Ti4 Si8 O32.986 Ba.906 Mn.493 K1.708 Na2.196 H11.6'
_cod_database_code               9003561
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
Ti1 0.25000 0.25000 0.50000 1.00000 0.01635 Ti 0
Ti2 0.00000 0.22749 0.50000 1.00000 0.01633 Ti 0
Si1 0.20812 0.11020 0.80356 1.00000 0.00624 Si 0
Si2 0.32038 0.11124 0.24992 1.00000 0.00666 Si 0
O1 0.08239 0.11665 0.67550 1.00000 0.01001 O 0
O2 0.10108 0.22393 0.39790 0.50000 0.01102 O 0
O-H2 0.10108 0.22393 0.39790 0.50000 0.01102 O 1
O3 0.42024 0.18042 0.30280 1.00000 0.01229 O 0
O4 0.26511 0.12486 0.38840 1.00000 0.01039 O 0
O5 0.36470 0.00000 0.27050 1.00000 0.01089 O 0
O6 0.23313 0.12821 0.02710 1.00000 0.01203 O 0
O7 0.24640 0.00000 0.78580 1.00000 0.01013 O 0
O8 0.27392 0.18286 0.73840 1.00000 0.00950 O 0
Ba(C) 0.08730 0.00000 0.34257 0.45300 0.01202 Ba 0
Wat(C) 0.10940 0.00000 0.34600 0.49300 0.03420 O 2
Mn(D) 0.00000 0.00000 0.50000 0.49300 0.01165 Mn 0
K(B) 0.42052 0.00000 0.70320 0.85400 0.03369 K 0
Na(B) 0.43040 0.05030 0.72900 0.07600 0.01646 Na 0
Na(A) 0.41220 0.26270 0.00980 0.47300 0.02900 Na 0
Wat1 -0.02490 0.11280 -0.00470 0.50000 0.03230 O 2
Wat2 0.47330 0.14750 0.01010 0.50000 0.02964 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
;
2023-05-18T11:37:33+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
;
2024-08-02T12:20:26+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH2' -> 'O-H2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003653
