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#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/45/9014579.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_9014579
loop_
_publ_author_name
'Kazantsev, S. S.'
'Pushcharovsky, D. Y.'
'Pasero, M.'
'Merlino, S.'
'Zubkova, N. V.'
'Kabalov, Y. K.'
'Voloshin, A. V.'
_publ_section_title
;
 Crystal structure of holtite I
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              42
_journal_page_last               47
_journal_paper_doi               10.1134/1.1857243
_journal_volume                  50
_journal_year                    2005
_chemical_compound_source
'Voroni Tundry deposit, Kola Peninsula, Russia'
_chemical_formula_sum
'Al6.454 As0.21 B H O17.64 Sb0.36 Si2.43 Ta0.258'
_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             0019739
_exptl_crystal_density_diffrn    3.747
_cod_original_formula_sum
'Al6.454 Ta.258 Si2.43 As.21 Sb.36 B O17.64 H'
_cod_database_code               9014579
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 0.61600 0.01200
Ta1 0.40140 0.75000 0.24989 0.25800 0.01200
Al2 0.55760 0.61046 0.47309 1.00000 0.00800
Al3 0.05930 0.49050 0.43184 0.98200 0.00900
Al4 0.05990 0.35970 0.29009 0.93700 0.01100
Si1 0.08890 0.75000 0.40642 0.81000 0.01500
As1 0.08890 0.75000 0.40642 0.09000 0.01500
Sb1* 0.11400 0.75000 0.38530 0.10000 0.00500
Si2 0.58880 0.52312 0.32877 0.81000 0.01360
As2 0.58880 0.52312 0.32877 0.06000 0.01360
Sb2* 0.60920 0.56360 0.31676 0.13000 0.01000
B 0.23100 0.25000 0.46650 1.00000 0.01200
O1 0.37840 0.75000 0.45640 1.00000 0.00900
O2 0.15690 0.75000 0.33040 0.90000 0.02600
O3 0.89280 0.63890 0.45510 1.00000 0.00900
O4 0.40290 0.43410 0.28220 1.00000 0.00900
O5 0.39570 0.55090 0.39440 1.00000 0.00800
O6 0.88310 0.45090 0.35120 1.00000 0.01000
O7 0.65930 0.63310 0.28860 0.87000 0.01800
O8 0.17150 0.25000 0.34930 1.00000 0.01100
O9 0.25360 0.35060 0.44760 1.00000 0.00700
O-H10 0.75670 0.25000 0.27390 1.00000 0.01300
O11 0.75110 0.46690 0.48870 1.00000 0.07000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019739