#------------------------------------------------------------------------------
#$Date: 2017-10-06 18:24:22 +0200 (vie 06 de oct de 2017) $
#$Revision: 201816 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/63/9016301.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_9016301
loop_
_publ_author_name
'Hinrichsen, B.'
'Dinnebier, R. E.'
'Rajiv, P.'
'Hanfland, M.'
'Grzechnik, A.'
'Jansen, M.'
_publ_section_title
;
 Advances in data reduction of high-pressure X-ray powder diffraction data from
 two-dimensional detectors: a case study of schafarzikite (FeSb2O4)
 Note: P = 4.2 GPa, this is denoted as Phase II
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              S1021
_journal_page_last               S1037
_journal_paper_doi               10.1088/0953-8984/18/25/S09
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'Fe O4 Sb2'
_chemical_name_mineral           Schafarzikite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.879
_cell_angle_gamma                90
_cell_length_a                   5.7792
_cell_length_b                   8.3134
_cell_length_c                   8.4545
_cell_volume                     405.976
_database_code_amcsd             0018889
_exptl_crystal_density_diffrn    5.945
_cod_original_formula_sum        'Fe Sb2 O4'
_cod_database_code               9016301
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe 0.22400 0.00000 0.49600 0.00300
Sb1 -0.01000 0.17200 0.15800 0.02200
Sb2 0.49800 0.84200 0.18100 0.05000
O1 0.22300 0.69700 0.16300 0.03000
O2 0.26900 0.33300 0.80400 0.06000
O3 0.01700 0.09400 0.68000 0.06000
O4 0.50000 0.35200 0.08800 0.06000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018889
