#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/35/9003560.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_9003560
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 = -160 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                 116.653
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2147
_cell_length_b                   13.764
_cell_length_c                   7.7574
_cell_volume                     1356.468
_database_code_amcsd             0003652
_diffrn_ambient_temperature      113.15
_exptl_crystal_density_diffrn    2.998
_cod_original_formula_sum
'Ti4 Si8 O32.986 Ba.906 Mn.493 K1.708 Na2.196 H11.6'
_cod_database_code               9003560
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 0.01353 Ti 0
Ti2 0.00000 0.22676 0.50000 1.00000 0.01372 Ti 0
Si1 0.20835 0.11018 0.80434 1.00000 0.00403 Si 0
Si2 0.32098 0.11115 0.25107 1.00000 0.00438 Si 0
O1 0.08243 0.11596 0.67550 1.00000 0.00671 O 0
O2 0.10118 0.22302 0.39790 0.50000 0.00709 O 0
O-H2 0.10118 0.22302 0.39790 0.50000 0.00709 O 1
O3 0.42044 0.18104 0.30190 1.00000 0.00823 O 0
O4 0.26639 0.12413 0.39160 1.00000 0.00659 O 0
O5 0.36620 0.00000 0.27120 1.00000 0.00646 O 0
O6 0.23232 0.12784 0.02820 1.00000 0.00747 O 0
O7 0.24760 0.00000 0.78670 1.00000 0.00570 O 0
O8 0.27432 0.18389 0.74040 1.00000 0.00583 O 0
Ba(C) 0.08723 0.00000 0.34250 0.45300 0.00574 Ba 0
Wat(C) 0.10980 0.00000 0.34900 0.49300 0.01900 O 2
Mn(D) 0.00000 0.00000 0.50000 0.49300 0.00646 Mn 0
K(B) 0.42068 0.00000 0.70446 0.85400 0.01545 K 0
Na(B) 0.42940 0.05090 0.73100 0.07600 0.00887 Na 0
Na(A) 0.41340 0.26290 0.01160 0.47300 0.01672 Na 0
Wat1 -0.02540 0.11290 -0.00590 0.50000 0.02115 O 2
Wat2 0.47320 0.14690 0.00950 0.50000 0.01710 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 0003652
