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#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/43/9014378.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_9014378
loop_
_publ_author_name
'Kazantsev, S. S.'
'Zubkova, N. V.'
'Voloshin, A. V.'
_publ_section_title
;
 Refinement of composition and structure of holtite I
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              412
_journal_page_last               413
_journal_volume                  51
_journal_year                    2006
_chemical_compound_source
'Voroni Tundry deposit, Kola Peninsula, Russia'
_chemical_formula_sum
'Al6.24 As0.13 B H0.52 O17.499 Sb0.343 Si2.499 Ta0.248'
_chemical_name_mineral           Holtite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.695
_cell_length_b                   11.906
_cell_length_c                   20.38
_cell_volume                     1139.215
_database_code_amcsd             0019738
_exptl_crystal_density_diffrn    3.651
_[local]_cod_chemical_formula_sum_orig
'Al6.24 Ta.248 Si2.499 Sb.343 As.13 B O17.499 H.52'
_cod_database_code               9014378
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-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
Al1 0.40140 0.75000 0.24989 0.60600 0.01420
Ta1 0.40140 0.75000 0.24989 0.24800 0.01420
Al2 0.55760 0.61046 0.47309 0.95500 0.00900
Al3 0.05930 0.49050 0.43184 0.96300 0.01030
Al4 0.05990 0.35970 0.29009 0.89900 0.01130
Si1 0.08890 0.75000 0.40642 0.83100 0.00970
Sb1* 0.11400 0.75000 0.38530 0.09300 0.01300
As1* 0.11400 0.75000 0.38530 0.06800 0.01300
Si2 0.58880 0.52312 0.32877 0.83400 0.01130
Sb2* 0.60920 0.56360 0.31676 0.12500 0.01190
As2* 0.60920 0.56360 0.31676 0.03100 0.01190
B 0.23100 0.25000 0.46650 1.00000 0.01300
O1 0.37840 0.75000 0.45640 1.00000 0.01250
O2 0.15690 0.75000 0.33040 0.83100 0.02000
O3 0.89280 0.63890 0.45510 1.00000 0.01400
O4 0.40290 0.43410 0.28220 1.00000 0.01380
O5 0.39570 0.55090 0.39440 1.00000 0.01250
O6 0.88310 0.45090 0.35120 1.00000 0.01390
O7 0.65930 0.63310 0.28860 0.83400 0.01850
O8 0.17150 0.25000 0.34930 1.00000 0.01740
O9 0.25360 0.35060 0.44760 1.00000 0.01050
O-H10 0.75670 0.25000 0.27390 0.52000 0.01630
O10 0.75670 0.25000 0.27390 0.48000 0.01630
O11 0.75110 0.46690 0.48870 1.00000 0.01140