#------------------------------------------------------------------------------
#$Date: 2014-09-12 14:51:43 +0300 (Fri, 12 Sep 2014) $
#$Revision: 123754 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/76/1517698.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_1517698
loop_
_publ_author_name
'Longo, J.M.'
'Kierkegaard, P.'
_publ_section_title
;
 The Crystal Structure of Nb O P O4
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              72
_journal_page_last               78
_journal_volume                  20
_journal_year                    1966
_chemical_formula_structural     'Nb O P O4'
_chemical_formula_sum            'Nb O5 P'
_chemical_name_systematic        'Niobium Oxide Phosphate'
_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                   6.3873(10)
_cell_length_b                   6.3873(10)
_cell_length_c                   4.1037(8)
_cell_volume                     167.42(5)
_[local]_cod_data_source_file    NbPO5_P4_n_DC264.cif
_[local]_cod_data_source_block   chateigner
_[local]_cod_cif_authors_sg_H-M  'P 4/n Z'
_[local]_cod_chemical_formula_sum_orig 'Nb1 O5 P1'
_cod_original_cell_volume        167.42
_cod_database_code               1517698
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_attached_hydrogens
_atom_site_B_iso_or_equiv
Nb1 Nb5+ 2 c 0.25 0.25 0.7828(4) 1. 0 0.75
P1 P5+ 2 b 0.25 0.75 0.5 1. 0 1.08
O1 O2- 2 c 0.25 0.25 0.2172(28) 1. 0 0.89
O2 O2- 8 g 0.7737(14) 0.4462(14) 0.2902(24) 1. 0 1.76
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5
O2- -2
P5+ 5