#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/01/28/9012845.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9012845
loop_
_publ_author_name
'Perkins, D. A.'
'Attfield, J. P.'
_publ_section_title
;
 Resonant powder X-ray determination of the cation distribution in FeNi2BO5
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Chemical Communications'
_journal_page_first              229
_journal_page_last               231
_journal_paper_doi               10.1039/C39910000229
_journal_volume                  1991
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'B Fe Ni2 O5'
_chemical_name_mineral           Bonaccordite
_space_group_IT_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_length_a                   9.21048
_cell_length_b                   12.23794
_cell_length_c                   3.00620
_cell_formula_units_Z            4
_cell_volume                     338.851
_database_code_amcsd             0014105
_exptl_crystal_density_diffrn    5.176
_cod_original_formula_sum        '(Fe Ni2) B O5'
_cod_database_code               9012845
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
x,y,-z
-x,-y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
FeM1 0.00000 0.00000 0.00000 0.08800 0.00165
NiM1 0.00000 0.00000 0.00000 0.91200 0.00165
FeM2 0.50000 0.00000 0.50000 0.38500 0.00165
NiM2 0.50000 0.00000 0.50000 0.61500 0.00165
FeM3 -0.00010 0.28140 0.00000 0.14400 0.00165
NiM3 -0.00010 0.28140 0.00000 0.85600 0.00165
FeM4 0.73780 0.38480 0.50000 0.61900 0.00165
NiM4 0.73780 0.38480 0.50000 0.38100 0.00165
B 0.27400 0.36020 0.50000 1.00000 0.00380
O1 0.85160 0.04380 0.50000 1.00000 0.00165
O2 0.39100 0.07630 0.00000 1.00000 0.00165
O3 0.62760 0.13940 0.50000 1.00000 0.00165
O4 0.10380 0.14440 0.00000 1.00000 0.00165
O5 0.84970 0.23950 0.50000 1.00000 0.00165
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014105
