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#$Date: 2017-09-01 21:08:54 +0300 (Fri, 01 Sep 2017) $
#$Revision: 200077 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/18/1001834.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_1001834
loop_
_publ_author_name
'Leclaire, A.'
'Borel, M. M.'
'Raveau, B.'
'Mezaoui, D.'
_publ_section_title
;
 Combination of α-NbOPO~4 type layers with enantiomorphic α'-type layers:
 the "racemic structure" of α-α'-(Nb~0.787~W~0.213OPO~4~)
;
_journal_coden_ASTM              ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first              837
_journal_page_last               839
_journal_paper_doi               10.1524/zkri.1997.212.12.837
_journal_volume                  212
_journal_year                    1997
_chemical_formula_structural     '(Nb0.787 W0.213) O (P O4)'
_chemical_formula_sum            'Nb0.787 O5 P W0.213'
_chemical_name_systematic
;
Niobium tungsten oxide phosphate(V) (0.79/0.21/1/1) α-α'
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.3524(7)
_cell_length_b                   6.3524(7)
_cell_length_c                   4.0916(5)
_cell_volume                     165.1
_refine_ls_R_factor_all          0.024
_cod_original_sg_symbol_H-M      'P 4/n m m Z'
_cod_original_formula_sum        'Nb.787 O5 P W.213'
_cod_database_code               1001834
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
x,1/2-y,z
1/2-x,1/2-y,z
y,x,z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,z
-x,-y,-z
1/2+x,-y,-z
-x,1/2+y,-z
1/2+x,1/2+y,-z
-y,-x,-z
1/2+y,-x,-z
-y,1/2+x,-z
1/2+y,1/2+x,-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+ 2 c 0.25 0.25 0.28336(9) 0.787(6) 0 d
W1 W5+ 2 c 0.25 0.25 0.28336(9) 0.213(6) 0 d
P1 P5+ 2 a 0.25 0.75 0. 1. 0 d
O1 O2- 2 c 0.25 0.25 0.710(1) 1. 0 d
O2 O2- 16 k 0.2154(4) 0.5569(4) 0.2137(5) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
W5+ 5.000
P5+ 5.000
O2- -2.000
