#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/40/9004037.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_9004037
loop_
_publ_author_name
'Men'shikov, Y. P.'
'Krivovichev, S. V.'
'Pakhomovsky, Y. A.'
'Yakovenchuk, V. N.'
'Ivanyuk G Yu'
'Mikhailova, J. A.'
'Armbruster, T.'
'Selivanova, E. A.'
_publ_section_title
;
 Chivruaiite, Ca4(Ti,Nb)5[(Si6O17)2|(OH,O)5]·13-14H2O, a new mineral
 from hydrothermal veins of Khibiny and Lovozero alkaline massifs
;
_journal_name_full               'American Mineralogist'
_journal_page_first              922
_journal_page_last               928
_journal_paper_doi               10.2138/am.2006.2032
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source
'Chivruai River valley, Kola peninsula, Russia'
_chemical_formula_sum
'Ba0.025 Ca0.775 H14.986 K0.05 Mn0.1 Nb0.22 O12.73 Si3 Sr0.05 Ti1.03'
_chemical_name_mineral           Chivruaiite
_space_group_IT_number           65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1918
_cell_length_b                   23.166
_cell_length_c                   6.9472
_cell_volume                     1157.440
_database_code_amcsd             0004161
_exptl_crystal_density_diffrn    2.405
_cod_original_formula_sum
'Ca.775 Sr.05 Mn.1 K.05 Ba.025 Ti1.03 Nb.22 Si3 O12.73 H14.986'
_cod_database_code               9004037
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
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
Ca1 0.00000 0.13883 0.21450 0.35000 0.03200 Ca 0
Sr1 0.00000 0.13883 0.21450 0.02500 0.03200 Sr 0
Mn2 0.25000 0.25000 0.50000 0.10000 0.02400 Mn 0
Ca2 0.25000 0.25000 0.50000 0.07500 0.02400 Ca 0
K -0.85600 0.50000 0.50000 0.05000 0.12000 K 0
Ba -0.85600 0.50000 0.50000 0.02500 0.12000 Ba 0
Ti1 0.25000 0.25000 0.00000 0.78000 0.01720 Ti 0
Nb1 0.25000 0.25000 0.00000 0.22000 0.01720 Nb 0
Ti2 -0.50000 0.50000 0.03190 0.25000 0.02000 Ti 0
Si1 0.00000 0.33852 0.27054 1.00000 0.01430 Si 0
Si2 0.09620 0.43567 0.00000 0.50000 0.01550 Si 0
O1 0.00000 0.50000 0.00000 1.00000 0.02350 O 0
O2 0.00000 0.34540 0.50000 1.00000 0.03510 O 0
O3 0.00000 0.21976 0.00000 0.69600 0.01920 O 0
O-H3 0.00000 0.21976 0.00000 0.30400 0.01920 O 1
O4 0.18510 0.30653 0.20090 1.00000 0.03410 O 0
O5 0.00000 0.40438 0.18930 1.00000 0.03500 O 0
Wat6 0.00000 0.19860 0.50000 1.00000 0.07200 O 2
O7 0.31790 0.43870 0.04200 0.25000 0.02400 O 0
Wat8 -0.50000 0.50000 0.41400 0.30000 0.06400 O 2
O9 -0.50000 0.50000 0.26700 0.17400 0.04200 O 0
O-H9 -0.50000 0.50000 0.26700 0.07600 0.04200 O 1
Wat10 0.00000 0.50000 0.50000 0.34000 0.13000 O 2
Wat11 -0.50000 0.57830 0.50000 0.29000 0.08000 O 2
Wat12 0.41300 0.41100 0.00000 0.12000 0.08000 O 2
Wat13 -0.34000 0.56860 0.42500 0.19000 0.08000 O 2
Wat14 0.00000 0.09900 0.16600 0.11000 0.08000 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
;
2023-05-18T11:37:49+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
;
2024-08-02T12:20:28+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH3' -> 'O-H3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004161
