#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/25/2002516.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_2002516
loop_
_publ_author_name
'Bluhm, K'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ein Beitrag ueber Oxometallate mit trigonal planaren B O3 Polyedern Ni2
M B O5 (M=Ga, Fe, Al, Cr)
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              15
_journal_page_last               20
_journal_paper_doi               10.1002/zaac.19905820103
_journal_volume                  582
_journal_year                    1990
_chemical_formula_structural     'Ni2 Fe (B O3) O2'
_chemical_formula_sum            'B Fe Ni2 O5'
_chemical_name_systematic        'Dinickel iron(III) borate dioxide'
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.200(2)
_cell_length_b                   12.210(6)
_cell_length_c                   3.006(1)
_cell_volume                     337.7
_refine_ls_R_factor_all          0.059
_cod_database_code               2002516
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,z
1/2+x,1/2-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_calc_flag
Ni1 Ni2+ 4 h 0.9999(4) 0.2812(2) 0.5 1. 0 d
Ni2 Ni2+ 2 b 0. 0. 0.5 1. 0 d
Ni3 Ni2+ 2 c 0.5 0. 0. 1. 0 d
Fe1 Fe3+ 4 g 0.2376(3) 0.1152(2) 0. 1. 0 d
B1 B3+ 4 g 0.270(2) 0.361(2) 0. 1. 0 d
O1 O2- 4 g 0.150(2) 0.957(1) 0. 1. 0 d
O2 O2- 4 h 0.108(1) 0.143(1) 0.5 1. 0 d
O3 O2- 4 g 0.126(1) 0.359(1) 0. 1. 0 d
O4 O2- 4 h 0.384(1) 0.076(1) 0.5 1. 0 d
O5 O2- 4 g 0.351(1) 0.262(1) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
Fe3+ 3.000
B3+ 3.000
O2- -2.000
