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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/34/8103499.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_8103499
loop_
_publ_author_name
'Leclaire, A.'
'Chahboun, H.'
'Groult, D.'
'Raveau, B.'
_publ_section_title
;
 The crystal structure of β-NbPO₅
;
_journal_name_full               'Zeitschrift für Kristallographie'
_journal_page_first              277
_journal_page_last               286
_journal_paper_doi               10.1524/zkri.1986.177.3-4.277
_journal_volume                  177
_journal_year                    1986
_chemical_formula_structural     'Nb O (P O4)'
_chemical_formula_sum            'Nb O5 P'
_chemical_name_systematic        'Niobium Oxide Phosphate(V) - Beta'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 120.334(8)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   13.0969(16)
_cell_length_b                   5.2799(6)
_cell_length_c                   13.2281(16)
_cell_volume                     789.50(18)
_cod_data_source_file            NbPO5_P_21_c_DC253.cif
_cod_data_source_block           chateigner
_cod_original_cell_volume        789.5
_cod_original_formula_sum        'Nb1 O5 P1'
_cod_database_code               8103499
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, -y+1/2, z+1/2'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, 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_B_iso_or_equiv
Nb1 Nb5+ 4 e 0.06240(3) 0.24193(10) 0.36515(4) 1. 0
Nb2 Nb5+ 4 e 0.56275(3) 0.24986(10) 0.19715(4) 1. 0
P1 P5+ 4 e 0.34538(10) 0.2583(4) 0.40791(11) 1. 0
P2 P5+ 4 e 0.15434(10) 0.7657(4) 0.06304(11) 1. 0
O1 O2- 4 e 0.2144(3) 0.2480(11) 0.3705(4) 1. 0
O2 O2- 4 e -.0821(4) 0.2357(13) 0.3760(5) 1. 0
O3 O2- 4 e 0.0083(4) 0.5365(8) 0.2687(4) 1. 0
O4 O2- 4 e 0.1356(4) 0.4714(8) 0.5094(4) 1. 0
O5 O2- 4 e 0.1190(5) -.0600(9) 0.4706(5) 1. 0
O6 O2- 4 e 0.7145(3) 0.2319(10) 0.3445(4) 1. 0
O7 O2- 4 e 0.4187(4) 0.2796(9) 0.0408(4) 1. 0
O8 O2- 4 e 0.4970(4) 0.4685(8) 0.2645(5) 1. 0
O9 O2- 4 e 0.6306(4) 0.0235(9) 0.1222(5) 1. 0
O10 O2- 4 e 0.6269(5) 0.5578(9) 0.1562(6) 1. 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5
O2- -2
P5+ 5
