#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/60/9016049.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_9016049
loop_
_publ_author_name
'Hervieu, M.'
'Rebbah, A.'
'Desgardin, G.'
'Raveau, B.'
_publ_section_title
;
 Layer Structure: The Oxides A3 Ti5 M O14
 _cod_database_code 1001106
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              200
_journal_page_last               206
_journal_paper_doi               10.1016/0022-4596(80)90494-6
_journal_volume                  35
_journal_year                    1980
_chemical_formula_sum            'K1.5 Nb0.5 O7 Ti2.5'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.21
_cell_angle_gamma                90
_cell_length_a                   18.371
_cell_length_b                   3.794
_cell_length_c                   9.199
_cell_formula_units_Z            4
_cell_volume                     628.934
_database_code_amcsd             0013410
_exptl_crystal_density_diffrn    3.557
_cod_duplicate_entry             1001106
_cod_original_formula_sum        'K1.5 Ti2.5 Nb.5 O7'
_cod_database_code               9016049
_amcsd_formula_title             'K3 Nb O14 Ti5'
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
-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_occupancy
K1 -0.01200 0.00000 0.07000 0.50000
K2 0.08000 0.00000 0.60200 1.00000
Ti1 0.62680 0.00000 0.33000 0.57500
Nb1 0.62680 0.00000 0.33000 0.42500
Ti2 0.67950 0.00000 0.01600 0.92500
Nb2 0.67950 0.00000 0.01600 0.07500
Ti3 0.72940 0.00000 0.71200 1.00000
O1 0.54000 0.00000 0.37300 1.00000
O2 0.59800 0.00000 0.08600 1.00000
O3 0.65300 0.00000 0.81300 1.00000
O4 0.67800 0.00000 0.53400 1.00000
O5 0.72600 0.00000 0.26500 1.00000
O6 0.79300 0.00000 0.97200 1.00000
O7 0.84800 0.00000 0.66900 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013410
