#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/17/1521778.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_1521778
loop_
_publ_author_name
'Pushcharovskii, D.Yu.'
'Ferro, O.'
'Merlino, S.'
'Dimitrova, O.V.'
'Vinogradova, S.A.'
_publ_section_title
;
 The crystal structures of two new Ba borates: pentaborate hydrate, Ba (B5
 O8 (O H)) . (H2 O), and decaborate, Li Ba2 (B10 O16 (O H)3)
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              163
_journal_page_last               169
_journal_volume                  306
_journal_year                    2000
_chemical_formula_sum            'B5 Ba H3 O10'
_chemical_name_systematic        'Ba (B5 O8 (O H)) (H2 O)'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.07
_cell_angle_beta                 91.98
_cell_angle_gamma                119.46
_cell_formula_units_Z            2
_cell_length_a                   6.785
_cell_length_b                   6.831
_cell_length_c                   10.629
_cell_volume                     418.134
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Pushcharovskii_JALCEU_2000_1363.cif
_cod_data_source_block           H3B5Ba1O10
_cod_original_cell_volume        418.1343
_cod_original_formula_sum        'H3 B5 Ba1 O10'
_cod_database_code               1521778
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
O10 O-2 0.353 0.701 0.379 1 0.0
O5 O-2 0.12 0.648 0.8585 1 0.0
O3 O-2 0.291 0.415 0.8663 1 0.0
B1 B+3 0.171 0.337 0.605 1 0.0
B4 B+3 0.885 0.824 0.199 1 0.0
O4 O-2 0.801 0.979 0.1722 1 0.0
O6 O-2 0.178 0.273 0.1555 1 0.0
O8 O-2 0.103 0.892 0.1495 1 0.0
O7 O-2 0.285 0.561 0.674 1 0.0
O2 O-2 0.472 0.178 0.1293 1 0.0
Ba1 Ba+2 0.3552 0.6959 0.11639 1 0.0
O9 O-2 0.142 0.302 0.472 1 0.0
B3 B+3 0.253 0.119 0.147 1 0.0
B2 B+3 0.944 0.198 0.159 1 0.0
B5 B+3 0.308 0.61 0.813 1 0.0
O1 O-2 0.919 0.849 0.339 1 0.0
