#------------------------------------------------------------------------------
#$Date: 2016-01-03 14:31:06 +0200 (Sun, 03 Jan 2016) $
#$Revision: 173431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/18/1541876.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_1541876
loop_
_publ_author_name
'Tillmanns, E.'
_publ_section_title
;
 Tetrabarium tridecatitanate, Ba4 Ti13 O30
;
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              2087
_journal_page_last               2092
_journal_volume                  11
_journal_year                    1982
_chemical_formula_sum            'Ba4 O30 Ti13'
_chemical_name_systematic        'Ba4 (Ti13 O30)'
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.062
_cell_length_b                   9.862
_cell_length_c                   14.051
_cell_volume                     2364.298
_citation_journal_id_ASTM        CSCMCS
_cod_data_source_file            Tillmanns_CSCMCS_1982_1393.cif
_cod_data_source_block           Ba4O30Ti13
_cod_cif_authors_sg_H-M          'C m c a'
_cod_database_code               1541876
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x,-y,-z
-x+1/2,y,-z+1/2
-x,-y,-z
x-1/2,y,-z-1/2
-x,y,z
x-1/2,-y,z-1/2
x+1/2,y+1/2,z
-x+1,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x+1,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x,y+1/2,-z-1/2
-x+1/2,y+1/2,z
x,-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
O1 O-2 0.2447 0.1049 0.0687 1 0.0
O8 O-2 0.4159 0.1083 0.4162 1 0.0
O4 O-2 0.0873 0.0759 0.4242 1 0.0
Ti4 Ti+4 0.40795 0.44472 0.31844 1 0.0
Ti1 Ti+4 0.31617 0.5 0.5 1 0.0
Ti3 Ti+4 0.32429 0.17642 0.33531 1 0.0
O2 O-2 0.3276 0.3565 0.4058 1 0.0
O5 O-2 0.25 0.2401 0.25 1 0.0
O6 O-2 0.1597 0.5139 0.2658 1 0.0
O9 O-2 0 0.0169 0.2488 1 0.0
Ti5 Ti+4 0.5 0.16355 0.3471 1 0.0
Ba1 Ba+2 0.14638 0.33205 0.41017 1 0.0
Ti2 Ti+4 0.5 0.5 0.5 1 0.0
O7 O-2 0.087 0.2654 0.2337 1 0.0
O3 O-2 0.5 0.3602 0.4039 1 0.0