#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008807.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008807
loop_
_publ_author_name
'Dahaoui, S'
'Hansen, N K'
'Menaert, B'
_publ_section_title              'Na Ti O P O4 and K Ti O P O4 at 110 K'
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1173
_journal_page_last               1176
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     'Na0.5 (Na0.492 K.008) (Ti O) (P O4)'
_chemical_formula_sum            'K0.008 Na0.992 O5 P Ti'
_chemical_name_systematic
;
Sodium potassium oxotitanium phosphate(V) (0.99/0.01/1/1)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_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_formula_units_Z            8
_cell_length_a                   12.555(2)
_cell_length_b                   6.258(2)
_cell_length_c                   10.554(2)
_cell_volume                     829.2
_refine_ls_R_factor_all          0.013
_cod_original_formula_sum        'K.008 Na.992 O5 P Ti'
_cod_database_code               1008807
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti4+ 4 a 0.37281(1) 0.52051(2) 0. 1. 0 d
O1 O2- 4 a 0.29095(6) 0.5462(1) -0.12855(7) 1. 0 d
Ti2 Ti4+ 4 a 0.22859(1) 0.28885(2) 0.23696(2) 1. 0 d
O2 O2- 4 a 0.25563(5) 0.4934(1) 0.12769(7) 1. 0 d
P1 P5+ 4 a 0.48113(1) 0.34054(3) 0.26904(2) 1. 0 d
O3 O2- 4 a 0.47256(5) 0.5242(1) 0.17468(6) 1. 0 d
O4 O2- 4 a 0.49351(5) 0.4322(1) 0.40437(6) 1. 0 d
O5 O2- 4 a 0.38023(4) 0.20199(9) 0.26988(6) 1. 0 d
O6 O2- 4 a 0.57531(4) 0.19186(9) 0.23620(7) 1. 0 d
P2 P5+ 4 a 0.18359(1) 0.52416(3) 0.50642(2) 1. 0 d
O7 O2- 4 a 0.11745(5) 0.32975(9) 0.54468(6) 1. 0 d
O8 O2- 4 a 0.10849(4) 0.71437(9) 0.49746(7) 1. 0 d
O9 O2- 4 a 0.27016(5) 0.5546(1) 0.60905(6) 1. 0 d
O10 O2- 4 a 0.24163(5) 0.4929(1) 0.38020(6) 1. 0 d
Na1 Na1+ 4 a 0.34398(3) 0.79843(6) 0.27765(4) 0.984(1) 0 d
K1 K1+ 4 a 0.382(1) 0.806(1) 0.324(1) 0.016(1) 0 d
Na2 Na1+ 4 a 0.09995(3) 0.75271(7) 0.07597(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 4.000
O2- -2.000
P5+ 5.000
Na1+ 1.000
K1+ 1.000
