#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/46/9014691.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_9014691
loop_
_publ_author_name
'Dahaoui, S.'
'Hansen, N.'
'Menaert, B.'
_publ_section_title
;
 Na Ti O P O4 and K Ti O P O4 at 110 K
 _cod_database_code 1008807
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1173
_journal_page_last               1176
_journal_paper_doi               10.1107/S0108270197004265
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'K0.016 Na1.984 O10 P2 Ti2'
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.555
_cell_length_b                   6.258
_cell_length_c                   10.554
_cell_formula_units_Z            4
_cell_volume                     829.219
_database_code_amcsd             0016678
_exptl_crystal_density_diffrn    2.915
_cod_duplicate_entry             1008807
_cod_original_formula_sum        'Ti2 O10 P2 Na1.984 K.016'
_cod_database_code               9014691
_amcsd_formula_title             'K0.008 Na0.992 O5 P Ti'
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,1/2+z
-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti1 0.37281 0.52051 0.00000 1.00000
O1 0.29095 0.54620 -0.12855 1.00000
Ti2 0.22859 0.28885 0.23696 1.00000
O2 0.25563 0.49340 0.12769 1.00000
P1 0.48113 0.34054 0.26904 1.00000
O3 0.47256 0.52420 0.17468 1.00000
O4 0.49351 0.43220 0.40437 1.00000
O5 0.38023 0.20199 0.26988 1.00000
O6 0.57531 0.19186 0.23620 1.00000
P2 0.18359 0.52416 0.50642 1.00000
O7 0.11745 0.32975 0.54468 1.00000
O8 0.10849 0.71437 0.49746 1.00000
O9 0.27016 0.55460 0.60905 1.00000
O10 0.24163 0.49290 0.38020 1.00000
Na1 0.34398 0.79843 0.27765 0.98400
K1 0.38200 0.80600 0.32400 0.01600
Na2 0.09995 0.75271 0.07597 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016678
