#------------------------------------------------------------------------------
#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$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
 Locality: Chivruai River valley, Kola peninsula, Russia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              922
_journal_page_last               928
_journal_volume                  91
_journal_year                    2006
_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_length_a                   7.1918
_cell_length_b                   23.166
_cell_length_c                   6.9472
_cell_volume                     1157.440
_exptl_crystal_density_diffrn    2.405
_[local]_cod_chemical_formula_sum_orig
'Ca.775 Sr.05 Mn.1 K.05 Ba.025 Ti1.03 Nb.22 Si3 O12.73 H14.986'
_cod_database_code               9004037
loop_
_symmetry_equiv_pos_as_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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1 0.01650 0.02470 0.05500 0.00000 0.00000 0.01400
Sr1 0.01650 0.02470 0.05500 0.00000 0.00000 0.01400
Mn2 0.02300 0.03700 0.01200 0.00800 0.00000 0.00000
Ca2 0.02300 0.03700 0.01200 0.00800 0.00000 0.00000
Ti1 0.02240 0.01560 0.01370 0.00670 0.00000 0.00000
Nb1 0.02240 0.01560 0.01370 0.00670 0.00000 0.00000
Ti2 0.01710 0.01060 0.03300 0.00000 0.00000 0.00000
Si1 0.01730 0.01610 0.00960 0.00000 0.00000 -0.00020
Si2 0.01520 0.01010 0.02110 -0.00070 0.00000 0.00000
O1 0.02400 0.01100 0.03500 0.00000 0.00000 0.00000
O2 0.06800 0.02800 0.01000 0.00000 0.00000 0.00000
O3 0.01400 0.01600 0.02800 0.00000 0.00000 0.00000
OH3 0.01400 0.01600 0.02800 0.00000 0.00000 0.00000
O4 0.01910 0.04070 0.04300 0.00710 -0.00400 -0.02700
O5 0.06700 0.01820 0.02000 0.00000 0.00000 0.00300
Wat6 0.09000 0.07100 0.05600 0.00000 0.00000 0.00000
O7 0.01300 0.02000 0.04000 -0.00100 0.00000 0.00000
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
Ca1 0.00000 0.13883 0.21450 0.35000 0.03200
Sr1 0.00000 0.13883 0.21450 0.02500 0.03200
Mn2 0.25000 0.25000 0.50000 0.10000 0.02400
Ca2 0.25000 0.25000 0.50000 0.07500 0.02400
K -0.85600 0.50000 0.50000 0.05000 0.12000
Ba -0.85600 0.50000 0.50000 0.02500 0.12000
Ti1 0.25000 0.25000 0.00000 0.78000 0.01720
Nb1 0.25000 0.25000 0.00000 0.22000 0.01720
Ti2 -0.50000 0.50000 0.03190 0.25000 0.02000
Si1 0.00000 0.33852 0.27054 1.00000 0.01430
Si2 0.09620 0.43567 0.00000 0.50000 0.01550
O1 0.00000 0.50000 0.00000 1.00000 0.02350
O2 0.00000 0.34540 0.50000 1.00000 0.03510
O3 0.00000 0.21976 0.00000 0.69600 0.01920
O-H3 0.00000 0.21976 0.00000 0.30400 0.01920
O4 0.18510 0.30653 0.20090 1.00000 0.03410
O5 0.00000 0.40438 0.18930 1.00000 0.03500
Wat6 0.00000 0.19860 0.50000 1.00000 0.07200
O7 0.31790 0.43870 0.04200 0.25000 0.02400
Wat8 -0.50000 0.50000 0.41400 0.30000 0.06400
O9 -0.50000 0.50000 0.26700 0.17400 0.04200
O-H9 -0.50000 0.50000 0.26700 0.07600 0.04200
Wat10 0.00000 0.50000 0.50000 0.34000 0.13000
Wat11 -0.50000 0.57830 0.50000 0.29000 0.08000
Wat12 0.41300 0.41100 0.00000 0.12000 0.08000
Wat13 -0.34000 0.56860 0.42500 0.19000 0.08000
Wat14 0.00000 0.09900 0.16600 0.11000 0.08000
_journal_paper_doi 10.2138/am.2006.2032