#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/11/1511155.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_1511155
loop_
_publ_author_name
'Takeuchi, Y.'
_publ_section_title
;
 The crystal structure of vonsenite
;
_journal_name_full               'Mineralogical Journal (Japan)'
_journal_page_first              19
_journal_page_last               26
_journal_volume                  2
_journal_year                    1956
_chemical_formula_sum            'B Fe2.25 Mg0.75 O5'
_chemical_name_systematic        '(Fe0.625 Mg0.375)2 Fe (B O3) O2'
_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_formula_units_Z            4
_cell_length_a                   9.37
_cell_length_b                   12.357
_cell_length_c                   3.055
_cell_volume                     353.723
_citation_journal_id_ASTM        MJTOAS
_cod_data_source_file            boron0-1_259.cif
_cod_data_source_block           B1Fe2.25Mg0.75O5
_cod_original_cell_volume        353.7234
_cod_original_formula_sum        'B1 Fe2.25 Mg0.75 O5'
_cod_database_code               1511155
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z
-x,-y,-z
x,y,-z
-x-1/2,y-1/2,z
x-1/2,-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 0.271 0.355 0 1 0.0
Fe4 Fe+3 0.247 0.114 0 1 0.0
Mg2 Mg+2 0.5 0 0 0.375 0.0
O1 O-2 0.16 -0.045 0 1 0.0
Fe1 Fe+2 0 0 0.5 0.625 0.0
Mg1 Mg+2 0 0 0.5 0.375 0.0
Fe2 Fe+2 0.5 0 0 0.625 0.0
O2 O-2 0.114 0.146 0.5 1 0.0
O4 O-2 0.384 0.085 0.5 1 0.0
Mg3 Mg+2 -0.001 0.277 0.5 0.375 0.0
O3 O-2 0.125 0.375 0 1 0.0
Fe3 Fe+2 -0.001 0.277 0.5 0.625 0.0
O5 O-2 0.35 0.26 0 1 0.0
