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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/66/2106672.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2106672
loop_
_publ_author_name
'Diehl, R.'
'Brandt, G.'
_publ_section_title
;
 Refinement of the crystal structure of Fe3 B O6
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1662
_journal_page_last               1665
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'B Fe3 O6'
_chemical_name_systematic        'Fe3 B O6'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.048
_cell_length_b                   8.531
_cell_length_c                   4.466
_cell_volume                     382.823
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Diehl_ACBCAR_1975_36.cif
_cod_data_source_block           B1Fe3O6
_cod_original_cell_volume        382.8233
_cod_original_formula_sum        'B1 Fe3 O6'
_cod_database_code               2106672
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O2 O-2 0.4654 0.0823 0.7351 1 0.0
O3 O-2 0.0813 0.25 0.2736 1 0.0
O1 O-2 0.2856 0.1114 0.2647 1 0.0
B1 B+3 0.2177 0.25 0.4106 1 0.0
Fe1 Fe+3 0.12835 0.06466 0.98047 1 0.0
Fe2 Fe+3 0.41246 0.25 0.9749 1 0.0
O4 O-2 0.2186 0.25 0.7333 1 0.0
