#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004792.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_9004792
loop_
_publ_author_name
'Uvarova, Y. A.'
'Sokolova, E. V.'
'Hawthorne, F. C.'
'Liferovich, R. P.'
'Mitchell, R. H.'
_publ_section_title
;The crystal chemistry of shcherbakovite from the Khibina Massif, Kola
 Peninsula, Russia Locality: Khibina Massif, Kola Peninsula, Russia
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1193
_journal_page_last               1201
_journal_paper_doi               10.2113/gscanmin.41.5.1193
_journal_volume                  41
_journal_year                    2003
_chemical_compound_source        'Khibina Massif, Kola Peninsula, Russia'
_chemical_formula_sum
'Ba0.23 Ca0.02 Fe0.08 H0.48 K1.66 Na1.07 Nb0.48 O14 Si4 Ti1.4 Zr0.04'
_chemical_name_mineral           Shcherbakovite
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1538
_cell_length_b                   10.5569
_cell_length_c                   13.9882
_cell_volume                     1204.088
_database_code_amcsd             0005885
_exptl_crystal_density_diffrn    3.191
_cod_original_formula_sum
'K1.66 Ba.23 Na1.07 Ca.02 Ti1.4 Nb.48 Fe.08 Zr.04 Si4 O14 H.48'
_cod_database_code               9004792
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,-y,1/2+z
-x,1/2+y,-z
1/2-x,+y,1/2-z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,+y,1/2-z
-x,1/2-y,z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-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
KA1 0.00000 0.25000 0.74564 0.66000 0.01890 K 0
BaA1 0.00000 0.25000 0.74564 0.23000 0.01890 Ba 0
NaA1 0.00000 0.25000 0.74564 0.07000 0.01890 Na 0
CaA1 0.00000 0.25000 0.74564 0.02000 0.01890 Ca 0
KA2 0.00000 0.75000 0.68880 1.00000 0.02270 K 0
NaA3 0.00000 0.50000 0.50000 1.00000 0.02960 Na 0
TiM1 0.27800 0.75000 0.47210 0.34000 0.01000 Ti 0
NbM1 0.27800 0.75000 0.47210 0.16000 0.01000 Nb 0
TiM2 0.22000 0.75000 0.46920 0.36000 0.01520 Ti 0
NbM2 0.22000 0.75000 0.46920 0.08000 0.01520 Nb 0
FeM2 0.22000 0.75000 0.46920 0.04000 0.01520 Fe 0
ZrM2 0.22000 0.75000 0.46920 0.02000 0.01520 Zr 0
SiT -0.30493 0.97562 0.64432 1.00000 0.01060 Si 0
O1 -0.22130 0.88260 0.56850 1.00000 0.01610 O 0
O2 -0.25110 0.12040 0.63170 1.00000 0.02000 O 0
O3 -0.25000 0.92534 0.75000 1.00000 0.02880 O 0
O4 -0.50000 0.96220 0.64390 1.00000 0.05250 O 0
O5 0.00000 0.75000 0.46000 1.00000 0.01890 O 0
O6 0.50000 0.75000 0.47850 0.52000 0.02290 O 0
O-H6 0.50000 0.75000 0.47850 0.48000 0.02290 O 1
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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:49:35+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
;
2024-08-02T12:20:48+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH6' -> 'O-H6'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005885
