#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/00/2310094.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_2310094
loop_
_publ_author_name
'White, J.G.'
'Nielsen, R.E.'
'Miller, A.'
_publ_section_title
;
 Fe3 B O6, a borate isostructural with the mineral norgergite
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              1060
_journal_page_last               1061
_journal_paper_doi               10.1107/S0365110X6500498X
_journal_volume                  19
_journal_year                    1965
_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                   10.05
_cell_length_b                   8.55
_cell_length_c                   4.47
_cell_volume                     384.096
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            boron0-1_262.cif
_cod_data_source_block           B1Fe3O6
_cod_original_cell_volume        384.0959
_cod_original_formula_sum        'B1 Fe3 O6'
_cod_database_code               2310094
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
B1 B+3 0.22 0.25 0.406 1 0.0
O4 O-2 0.22 0.25 -0.269 1 0.0
O2 O-2 0.467 0.081 -0.26 1 0.0
O3 O-2 0.085 0.25 0.259 1 0.0
Fe1 Fe+3 0.127 0.064 -0.018 1 0.0
Fe2 Fe+3 0.412 0.25 -0.028 1 0.0
O1 O-2 0.288 0.115 0.269 1 0.0
