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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/17/9011765.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_9011765
loop_
_publ_author_name
'Sokolova, E. V.'
'Ferraris, G.'
'Ivaldi, G.'
'Pautov, L. A.'
'Khvorov, P. V.'
_publ_section_title
;
 Crystal structure of kapitsaite-(Y), a new borosilicate isotypic with
 hyalotekite - Crystal chemistry of the related isomorphous series
 Locality: Dara-i-Pioz glacier, Alaiskii mountain range, Tien-Shan,
 Garmskii district, Northern Tajikistan
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              74
_journal_page_last               84
_journal_volume                  2000
_journal_year                    2000
_chemical_formula_sum
;B3.7 Ba3.68 Ca0.66 Dy0.08 Er0.06 F Gd0.08 K0.12 Nd0.06 O28 Pb0.2 Si8.3 Sm0.06
 Y
;
_chemical_name_mineral           Kapitsaite-(Y)
_space_group_IT_number           2
_symmetry_space_group_name_Hall
'-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)'
_symmetry_space_group_name_H-M   'I -1'
_cell_angle_alpha                90.64
_cell_angle_beta                 90.05
_cell_angle_gamma                89.97
_cell_length_a                   11.181
_cell_length_b                   10.850
_cell_length_c                   10.252
_cell_volume                     1243.631
_exptl_crystal_density_diffrn    3.900
_[local]_cod_chemical_formula_sum_orig
'Ba3.68 Pb.2 K.12 (Y Ca.66 Gd.08 Dy.08 Sm.06 Nd.06 Er.06) Si8.3 B3.7 O28 F'
_cod_database_code               9011765
_amcsd_database_code             AMCSD#0011988
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+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
Ba1 0.17900 0.18100 0.00500 0.33000 0.01900
Ba1A 0.20140 0.20590 0.01320 0.67000 0.01500
Ba2 0.80230 0.20200 0.01170 0.84000 0.02100
PbBa2A 0.83000 0.17000 0.00500 0.10000 0.00100
KBa2A 0.83000 0.17000 0.00500 0.06000 0.00100
YM 0.99990 0.00040 0.22720 0.50000 0.01700
CaM 0.99990 0.00040 0.22720 0.33000 0.01700
GdM 0.99990 0.00040 0.22720 0.04000 0.01700
DyM 0.99990 0.00040 0.22720 0.04000 0.01700
SmM 0.99990 0.00040 0.22720 0.03000 0.01700
NdM 0.99990 0.00040 0.22720 0.03000 0.01700
ErM 0.99990 0.00040 0.22720 0.03000 0.01700
SiT 0.32000 0.50000 -0.00200 0.15000 0.01900
BT 0.32000 0.50000 -0.00200 0.85000 0.01900
B 0.50000 0.34500 0.03300 1.00000 0.00600
Si1 0.19690 0.52500 0.24110 1.00000 0.01200
Si2 0.80330 0.52590 0.24020 1.00000 0.01100
Si3 0.00080 0.31990 0.26370 1.00000 0.01500
Si4 -0.00020 0.72170 0.27910 1.00000 0.01300
O1 0.87900 0.63800 0.30200 1.00000 0.02600
O2 0.88200 0.40000 0.23300 1.00000 0.02300
O3 0.11900 0.39900 0.22800 1.00000 0.02200
O4 0.12000 0.63800 0.30300 1.00000 0.02500
O5 0.23900 0.56900 0.09400 1.00000 0.01500
O6 0.76000 0.56700 0.09300 1.00000 0.01400
O7 0.60800 0.40800 0.07700 1.00000 0.01800
O8 0.39200 0.40800 0.07500 1.00000 0.01000
O9 0.50200 0.21600 0.08300 1.00000 0.01600
O10 0.50100 0.66600 0.11300 1.00000 0.01000
O11 -0.00100 0.78600 0.14300 1.00000 0.02000
O12 0.99900 0.20200 0.17100 1.00000 0.00600
O13 0.30500 0.50600 0.33900 1.00000 0.01900
O14 0.69800 0.51000 0.34000 1.00000 0.01900
F 0.00000 0.00000 0.00000 1.00000 0.01500