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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/26/9012633.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_9012633
loop_
_publ_author_name
'Rastsvetaeva, R. K.'
'Chukanov, N. V.'
'Pekov, I. V.'
'Shlyukova, Z. V.'
'Khomyakov, A. P.'
_publ_section_title
;Structures of two potassium-rich labuntsovites in relation to the crystal
 chemistry of minerals of the labuntsovite-nenadkevichite family Sample: I
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              820
_journal_page_last               827
_journal_volume                  43
_journal_year                    1998
_chemical_formula_sum            'H15.68 K3.4 Mn0.2 Na2 Nb0.8 O32.4 Si8 Ti3.2'
_chemical_name_mineral           Labuntsovite-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                 116.9
_cell_angle_gamma                90
_cell_length_a                   14.42
_cell_length_b                   13.91
_cell_length_c                   7.8
_cell_volume                     1395.254
_database_code_amcsd             0012358
_exptl_crystal_density_diffrn    2.800
_cod_original_formula_sum        'Na2 K3.4 (Ti3.2 Nb.8) Mn.2 Si8 O32.4 H15.68'
_cod_database_code               9012633
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
NaAI 0.40840 0.26400 0.00510 0.50000 0.05826
KAII 0.41750 0.00000 0.70100 0.90000 0.07092
TiMI1 0.25000 0.25000 0.50000 0.80000 0.02622
NbMI1 0.25000 0.25000 0.50000 0.20000 0.02622
TiMI2 0.00000 0.22570 0.50000 0.80000 0.02419
NbMI2 0.00000 0.22570 0.50000 0.20000 0.02419
MnMII 0.00000 0.00000 0.50000 0.20000 0.02660
Si1 0.32130 0.11060 0.25030 1.00000 0.01507
Si2 0.20740 0.10960 0.80110 1.00000 0.01469
O1 0.08340 0.12200 0.67990 1.00000 0.02153
O2 0.27350 0.18050 0.73650 1.00000 0.01900
O3 0.26480 0.12790 0.38370 1.00000 0.02026
O4 0.36430 0.00000 0.27750 1.00000 0.02153
O5 0.24040 0.00000 0.77570 1.00000 0.02153
O6 0.42140 0.17820 0.30520 1.00000 0.02280
O7 0.23710 0.12620 0.02620 1.00000 0.02406
O-H 0.09990 0.22520 0.39580 1.00000 0.02153
KAIII 0.08620 0.00000 0.33960 0.80000 0.04179
WatAIII 0.08620 0.00000 0.33960 0.20000 0.04179
Ow1 0.50000 0.14450 0.00000 1.00000 0.12032
Ow2 0.00000 0.12390 0.00000 1.00000 0.12159
H1 0.48100 0.11800 0.89000 1.00000 0.01267
H2 0.04900 0.13300 0.10000 1.00000 0.06333
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012358