#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/00/15/1001529.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_1001529
loop_
_publ_author_name
'Benabbas, A'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Redetermination of the structure of PNb~9~O~25~
;
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              849
_journal_page_last               850
_journal_volume                  47
_journal_year                    1991
_chemical_formula_structural     'P Nb9 O25'
_chemical_formula_sum            'Nb9 O25 P'
_chemical_name_systematic        'Phosphorus nonaniobium oxide'
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.639(2)
_cell_length_b                   15.639(2)
_cell_length_c                   3.8317(4)
_cell_volume                     937.2
_refine_ls_R_factor_all          0.033
_cod_database_code               1001529
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
-x,-y,-z
x,y,-z
y,-x,-z
-y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-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
Nb1 Nb5+ 4 e 0. 0. 0.043(1) 0.5 0 d
Nb2 Nb5+ 8 h 0.1086(1) 0.2178(1) 0. 1. 0 d
Nb3 Nb5+ 8 h 0.3291(1) 0.1158(1) 0. 1. 0 d
P1 P5+ 4 d 0.5 0. 0.25 0.5 0 d
O1 O2- 8 h 0.0461(9) 0.115(1) 0. 1. 0 d
O2 O2- 8 h 0.2204(9) 0.1733(9) 0. 1. 0 d
O3 O2- 8 h 0.1557(8) 0.3553(8) 0. 1. 0 d
O4 O2- 8 h 0.2852(8) 0.0112(8) 0. 1. 0 d
O5 O2- 8 h 0.4491(8) 0.0685(8) 0. 1. 0 d
O6 O2- 8 h 0.3872(8) 0.2469(8) 0. 1. 0 d
O7 O2- 2 b 0. 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
P5+ 5.000
O2- -2.000
