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#$Date: 2017-09-12 13:24:00 +0300 (Tue, 12 Sep 2017) $
#$Revision: 200781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/01/2310145.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2310145
loop_
_publ_author_name
'Roth, R. S.'
'Wadsley, A. D.'
'Andersson, S.'
_publ_section_title
;
 The crystal structure of PNb₉O₂₅, (P₂O₅ . 9Nb₂O₅)
;
_journal_coden_ASTM              ACCRA9
_journal_issue                   4
_journal_name_full               'Acta Crystallographica'
_journal_page_first              643
_journal_page_last               647
_journal_paper_doi               10.1107/s0365110x65001500
_journal_volume                  18
_journal_year                    1965
_chemical_formula_structural     'P Nb9 O25'
_chemical_formula_sum            'Nb9 O25 P'
_chemical_name_systematic        'Phosphorus Niobium Oxide (1/9/25)'
_space_group_IT_number           82
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   15.6
_cell_length_b                   15.6
_cell_length_c                   3.828
_cell_volume                     931.582
_cod_data_source_file            Nb9PO25_I_4_DC263.cif
_cod_data_source_block           chateigner
_cod_original_cell_volume        931.58
_cod_original_formula_sum        'Nb9 O25 P1'
_cod_database_code               2310145
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-y, x, -z'
2 'y, -x, -z'
3 '-x, -y, z'
4 'x, y, z'
5 '-y+1/2, x+1/2, -z+1/2'
6 'y+1/2, -x+1/2, -z+1/2'
7 '-x+1/2, -y+1/2, z+1/2'
8 'x+1/2, y+1/2, z+1/2'
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_B_iso_or_equiv
P1 P5+ 2 c 0 0.5 0.25 1. 0 2.6
Nb1 Nb5+ 2 a 0 0 0 1. 0 1.3
Nb2 Nb5+ 8 g 0.2188(5) 0.1094(5) 0 1. 0 1.
Nb3 Nb5+ 8 g 0.1142(5) 0.3310(5) 0 1. 0 0.9
O1 O2- 2 b 0 0 0.5 1. 0 0.9
O2 O2- 8 g 0.2488(32) 0.3917(32) 0 1. 0 0.1
O3 O2- 8 g 0.1121(39) 0.0521(37) 0 1. 0 0.1
O4 O2- 8 g 0.1755(41) 0.2212(40) 0 1. 0 1.4
O5 O2- 8 g 0.0175(50) 0.2729(50) 0 1. 0 2.3
O6 O2- 8 g 0.0722(50) 0.4531(50) 0 1. 0 2.3
O7 O2- 8 g -.1461(34) 0.3536(34) 0 1. 0 0.1
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5
O2- -2
P5+ 5
