#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/77/1517724.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_1517724
loop_
_publ_author_name
'Amos, T.G.'
'Yokochi, A.'
'Sleight, A.W.'
_publ_section_title
;
 Phase transition and negative thermal expansion in tetragonal Nb O P O4
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              303
_journal_page_last               307
_journal_volume                  141
_journal_year                    1998
_chemical_formula_structural     'Nb O (P O4)'
_chemical_formula_sum            'Nb O5 P'
_chemical_name_systematic        'Niobium Oxide Phosphate(V)'
_space_group_IT_number           85
_symmetry_Int_Tables_number      85
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.4038
_cell_length_b                   6.4038
_cell_length_c                   4.1175
_cell_volume                     168.853
_diffrn_ambient_temperature      448.15
_cod_data_source_file            NbPO5_P4_n_DC269.cif
_cod_data_source_block           chateigner
_cod_original_cell_volume        168.85
_cod_original_sg_symbol_H-M      'P 4/n Z'
_cod_original_formula_sum        'Nb1 O5 P1'
_cod_database_code               1517724
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-y, x+1/2, -z'
2 'y+1/2, -x, -z'
3 'x+1/2, y+1/2, -z'
4 '-x, -y, -z'
5 'y, -x+1/2, z'
6 '-y+1/2, x, z'
7 '-x+1/2, -y+1/2, z'
8 '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+ 2 c 0.25 0.25 0.7816(3) 1. 0
O1 O2- 2 c 0.25 0.25 0.2058(4) 1. 0
P2 P5+ 2 b 0.25 0.75 0.5 1. 0
O2 O2- 8 g 0.7582(5) 0.4445(1) 0.2866(2) 1. 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5
O2- -2
P5+ 5
