#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/04/9000463.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_9000463
loop_
_publ_author_name
'Pauling, L.'
_publ_section_title
;The formula, structure, and chemical bonding of tetradymite, Bi14Te13S8, and
 the Phase Bi14Te15S6 cell parameters were computed from those provided in the
 rhombohedral setting
;
_journal_name_full               'American Mineralogist'
_journal_page_first              994
_journal_page_last               997
_journal_volume                  60
_journal_year                    1975
_chemical_formula_sum            'Bi14 S8 Te13'
_chemical_name_mineral           Tetradymite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.70
_cell_length_b                   10.70
_cell_length_c                   28.17
_cell_formula_units_Z            3
_cell_volume                     2793.091
_database_code_amcsd             0000474
_exptl_crystal_density_diffrn    8.634
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Te13 S8 Bi14'
_cod_database_code               9000463
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Te1 0.00000 0.00000 0.00000
Te2 0.22000 0.04400 0.11150
Te3 0.40700 0.50400 0.11690
S1 0.33333 0.66667 -0.10070
S2 0.44100 0.30100 0.00200
Bi1 0.33333 0.66667 0.05200
Bi2 0.21500 0.26800 0.05570
Bi3 0.46400 0.09700 0.05270
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000474
