#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/66/9016697.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_9016697
loop_
_publ_author_name
'Gasperin, M.'
_publ_section_title
;
 Un niobate de thallium de type 'bronze hexagonal' excedentaire en cations
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2306
_journal_page_last               2308
_journal_paper_doi               10.1107/S0567740877008309
_journal_volume                  33
_journal_year                    1977
_chemical_formula_sum            'Nb3.09 O8.222 Tl'
_space_group_IT_number           20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.551
_cell_length_b                   13.005
_cell_length_c                   7.734
_cell_formula_units_Z            4
_cell_volume                     759.485
_database_code_amcsd             0009597
_exptl_crystal_density_diffrn    5.449
_cod_duplicate_entry             1001010
_cod_original_formula_sum        'Tl Nb3.09 O8.222'
_cod_database_code               9016697
_amcsd_formula_title             TlNb3.09O8.22
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
x,-y,-z
1/2+x,1/2-y,-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl1 0.06660 0.00540 0.26250 0.16000
Tl2 0.02800 -0.02570 0.25990 0.24000
Tl3 0.03030 0.03400 0.22330 0.10000
Nb1 0.50340 0.00000 0.00000 1.00000
Nb2 0.24970 0.24810 0.00090 1.00000
Nb3 0.00000 0.34280 0.25000 0.09000
O1 0.00000 0.53150 0.25000 0.40600
O2 0.79360 0.22000 0.25180 0.90800
O3 0.49760 0.28450 0.05260 1.00000
O4 0.18020 0.39520 0.03410 1.00000
O5 0.18880 0.39510 0.45450 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009597
