#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/51/13/1511384.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_1511384
loop_
_publ_author_name
'Tiritiris, I.'
'Schleid, T.'
_publ_section_title
;
 Dodekahydro-closo-dodekaborate der schweren Erdalkalimetalle aus
 waessriger Loesung: Ca (H2 O)7 (B12 H12) * (H2 O), Sr (H2 O)8 (B12 H12)
 und Ba (H2 O)6 (B12 H12)
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1836
_journal_page_last               1845
_journal_paper_doi
10.1002/1521-3749(200108)627:8<1836::AID-ZAAC1836>3.0.CO;2-A
_journal_volume                  627
_journal_year                    2001
_chemical_formula_sum            'B12 Ba H12 O6'
_chemical_name_systematic        'Ba (B12 H12) (H2 O)6'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8926
_cell_length_b                   9.1923
_cell_length_c                   14.0354
_cell_volume                     1534.355
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            boron0-1_524.cif
_cod_data_source_block           B12Ba1H12O6
_cod_original_formula_sum        'B12 Ba1 H12 O6'
_cod_database_code               1511384
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y,-z
-x,y,-z+1/2
-x,-y,-z
x,y,-z-1/2
-x,y,z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z-1/2
-x+1/2,y+1/2,z
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
O1 O-2 0.2415 0.8109 0.25 1 0.0
B2 B 0 0.3906 0.4047 1 0.0
H3 H-1 0.386 0.09 0.33 1 0.0
B1 B 0 0.3197 0.5215 1 0.0
Ba1 Ba+2 0 0.84764 0.25 1 0.0
H4 H-1 0.217 0.383 0.479 1 0.0
B4 B 0.1198 0.4106 0.4774 1 0.0
B3 B 0.4264 0.0572 0.405 1 0.0
H1 H-1 0 0.209 0.531 1 0.0
O2 O-2 0.1244 0.0367 0.1328 1 0.0
H2 H-1 0 0.347 0.329 1 0.0
