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#$Date: 2018-07-21 22:54:28 +0300 (Sat, 21 Jul 2018) $
#$Revision: 209177 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/72/2107227.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_2107227
loop_
_publ_author_name
'Cheary, R.W.'
'Squadrito, R.'
_publ_section_title
;
 A structural analysis of barium magnesium hollandites
;
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              205
_journal_page_last               212
_journal_volume                  45
_journal_year                    1989
_chemical_formula_sum            'Ba1.14 Mg1.14 O16 Ti6.86'
_chemical_name_systematic        'Ba1.14 (Mg1.14 Ti6.86) O16'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.489
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.1816
_cell_length_b                   2.9733
_cell_length_c                   10.0268
_cell_volume                     303.530
_citation_journal_id_ASTM        ASBSDK
_cod_data_source_file            Cheary_ASBSDK_1989_679.cif
_cod_data_source_block           Ba1.14Mg1.14O16Ti6.86
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-22
;
_cod_original_cell_volume        303.5298
_cod_database_code               2107227
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 x+1/2,y+1/2,z+1/2
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z+1/2
8 x+1/2,-y+1/2,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
O2 O-2 0.0414 0 0.3283 1 0.0
O4 O-2 0.656 0 0.3004 1 0.0
Ti2 Ti+4 0.8516 0 0.3278 0.8575 0.0
Ti1 Ti+4 0.33 0 0.1513 0.8575 0.0
O3 O-2 0.6607 0 0.0408 1 0.0
Ba1 Ba+2 0 0.1 0 0.285 0.0
O1 O-2 0.2967 0 0.3483 1 0.0
Mg2 Mg+2 0.8516 0 0.3278 0.1425 0.0
Mg1 Mg+2 0.33 0 0.1513 0.1425 0.0
