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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/2/31/10/2311075.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_2311075
loop_
_publ_author_name
'Takeuchi, Y.'
'Ito, T.'
'Watanabe, T.'
_publ_section_title
;
 The crystal structures of warwickite, ludwigite and pinakiolite
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              98
_journal_page_last               107
_journal_volume                  3
_journal_year                    1950
_chemical_formula_sum            'B2 Mg3 O8 Ti'
_chemical_name_systematic        '(Mg3 Ti) (B O3)2 O2'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2
_cell_length_b                   9.45
_cell_length_c                   3.01
_cell_volume                     261.689
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Takeuchi_ACCRA9_1950_1814.cif
_cod_data_source_block           B2Mg3O8Ti1
_cod_original_cell_volume        261.6894
_cod_original_sg_symbol_Hall     '-P 2ac 2n (-x,z,y)'
_cod_original_formula_sum        'B2 Mg3 O8 Ti1'
_cod_database_code               2311075
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,-z+1/2
-x,-y,z+1/2
-x,-y,-z
x-1/2,-y-1/2,z
-x-1/2,y-1/2,z-1/2
x,y,-z-1/2
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
O4 O-2 0.016 0.375 0.75 1 0.0
Mg1 Mg+2 0.11 0.056 0.75 0.75 0.0
Ti1 Ti+4 0.11 0.056 0.75 0.25 0.0
O2 O-2 0.25 0 0.25 1 0.0
B1 B+3 0.16 0.375 0.75 1 0.0
O3 O-2 0.236 0.25 0.75 1 0.0
Mg2 Mg+2 0.37 0.201 0.25 0.75 0.0
O1 O-2 0 0.125 0.25 1 0.0
Ti2 Ti+4 0.37 0.201 0.25 0.25 0.0
