#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017545.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_9017545
loop_
_publ_author_name
'Groat, L. A.'
'Grew, E. S.'
'Evans, R. J.'
'Pieczka, A.'
'Ercit, T. S.'
_publ_section_title
;
 The crystal chemistry of holtite
 Sample: H3
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1033
_journal_page_last               1050
_journal_volume                  73
_journal_year                    2009
_chemical_compound_source
'Greenbushes tinfield, Bridgetown-Greenbushes Shire, Australia'
_chemical_formula_sum
'Al6.374 As0.052 B O17.156 Sb0.792 Si2.156 Ta0.26'
_chemical_name_mineral           Holtite
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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                   4.6900
_cell_length_b                   11.897
_cell_length_c                   20.385
_cell_formula_units_Z            4
_cell_volume                     1137.420
_database_code_amcsd             0019927
_exptl_crystal_density_diffrn    3.885
_cod_data_source_file            inputs/fixed/downloads/18/18347.cif
_cod_data_source_block           18347
_cod_original_cell_volume        1137.421
_cod_original_formula_sum        'Al6.374 Ta.26 Si2.156 Sb.792 As.052 B O17.156'
_cod_database_code               9017545
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 0.40563 0.75000 0.24991 0.46000 0.00500
Ta1 0.40563 0.75000 0.24991 0.26000 0.00500
Al2 0.55710 0.61078 0.47353 0.99400 0.00390
Al3 0.05860 0.48992 0.43149 0.99200 0.00410
Al4 0.05980 0.35925 0.29023 0.97100 0.00610
Si1 0.08740 0.75000 0.40790 0.71800 0.00330
Sb1 0.11350 0.75000 0.38349 0.24000 0.00670
As1 0.11350 0.75000 0.38349 0.04200 0.00670
Si2 0.58780 0.52090 0.32970 0.71900 0.00410
Sb2 0.61080 0.56190 0.31676 0.27600 0.00600
As2 0.61080 0.56190 0.31676 0.00500 0.00600
B 0.22650 0.25000 0.41600 1.00000 0.00470
O1 0.37900 0.75000 0.45730 1.00000 0.00570
O2 0.16220 0.75000 0.33030 0.71800 0.00860
O3 0.89140 0.63800 0.42427 1.00000 0.00550
O4 0.40170 0.43490 0.28166 1.00000 0.00620
O5 0.39180 0.55070 0.39412 1.00000 0.00500
O6 0.88280 0.45060 0.35194 1.00000 0.00600
O7 0.66070 0.63310 0.28848 0.71900 0.00860
O8 0.17370 0.25000 0.35013 1.00000 0.00710
O9 0.25400 0.35060 0.44791 1.00000 0.00570
O10 0.76110 0.25000 0.27320 1.00000 0.00800
O11 0.75000 0.46730 0.48840 1.00000 0.00370
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019927
