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#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008356.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_1008356
loop_
_publ_author_name
'Bordet, P'
'McHale, A'
'Santoro, A'
'Roth, R S'
_publ_section_title
;
Powder neutron diffraction study of Zr Ti O₄, Zr₅ Ti₇ O₂₄ and
Fe Nb₂ O₆
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              30
_journal_page_last               46
_journal_paper_doi               10.1016/0022-4596(86)90119-2
_journal_volume                  64
_journal_year                    1986
_chemical_formula_structural     'Fe Nb2 O6'
_chemical_formula_sum            'Fe Nb2 O6'
_chemical_name_systematic        'Iron(II) diniobate'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2661(2)
_cell_length_b                   5.7334(1)
_cell_length_c                   5.0495(1)
_cell_volume                     413.0
_refine_ls_R_factor_all          0.0273
_cod_database_code               1008356
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,-z
-x,y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,z
x,-y,1/2+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
Fe1 Fe2+ 4 c 0. 0.3311(5) 0.25 1. 0 d
Nb1 Nb5+ 8 d 0.3389(2) 0.3191(3) 0.2506(6) 1. 0 d
O1 O2- 8 d 0.0963(2) 0.1041(4) 0.0727(5) 1. 0 d
O2 O2- 8 d 0.4189(2) 0.1163(5) 0.0990(5) 1. 0 d
O3 O2- 8 d 0.7560(2) 0.1236(5) 0.0793(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
Nb5+ 5.000
O2- -2.000
