#------------------------------------------------------------------------------
#$Date: 2024-05-06 09:39:41 +0200 (Mon 06 de May de 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/98/9009816.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_9009816
loop_
_publ_author_name
'Minets, Y. V.'
'Voroshilov, Y. V.'
'Pan'ko, V. V.'
_publ_section_title
;
 The structures of mercury chalcogenhalogenides Hg3X2Hal2
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              109
_journal_page_last               114
_journal_paper_doi               10.1016/j.jallcom.2003.08.020
_journal_volume                  367
_journal_year                    2004
_chemical_formula_structural     Hg3Te2BrI
_chemical_formula_sum            'Br Hg3 I Te2'
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.12
_cell_angle_gamma                90
_cell_length_a                   18.376
_cell_length_b                   9.587
_cell_length_c                   10.575
_cell_formula_units_Z            8
_cell_volume                     1863.001
_database_code_amcsd             0012831
_exptl_crystal_density_diffrn    7.585
_cod_original_formula_sum        'Hg3 Te2 Br I'
_cod_database_code               9009816
_amcsd_formula_title             Hg3Te2BrI
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Hg1 0.00000 0.76000 0.50000 0.05193
Hg2 0.00000 0.30000 0.50000 0.06459
Hg3 0.75280 0.76700 0.49830 0.05826
Hg4 0.77140 0.50400 0.21550 0.06206
Hg5 0.98020 0.00000 0.22760 0.10259
Hg6 0.87520 0.71600 0.80180 0.05826
Hg7 0.12490 0.28300 0.21460 0.04433
Te1 0.76970 0.78000 0.24810 0.01393
Te2 0.98060 0.73700 0.24180 0.02406
Te3 0.23590 0.23200 0.74600 0.03166
Te4 0.01880 0.28500 0.74040 0.01520
Br1 0.87220 0.49600 0.51990 0.01646
Br2 0.87840 0.50700 0.99200 0.01393
I1 0.87710 0.00800 0.52960 0.03293
I2 0.87490 0.01000 0.97680 0.03040
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012831
