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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/09/1520994.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_1520994
loop_
_publ_author_name
'Ferro, O.'
'Pushcharovskii, D.Yu.'
'Merlino, S.'
'Vinogradova, S.A.'
'Dimitrova, O.V.'
_publ_section_title
;
 Crystal structures of two new Ba borates pentaborate, Ba2 (B5 O9) Cl .
 0.5(H2 O) and Ba2 (B5 O8 (O H)2) (O H)
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              63
_journal_page_last               71
_journal_volume                  305
_journal_year                    2000
_chemical_formula_sum            'B5 Ba2 Cl H O9.5'
_chemical_name_systematic        'Ba2 (B5 O9) Cl (H2 O)0.5'
_space_group_IT_number           34
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.716
_cell_length_b                   11.574
_cell_length_c                   6.7
_cell_volume                     908.527
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Ferro_JALCEU_2000_1343.cif
_cod_data_source_block           H1B5Ba2Cl1O9.5
_cod_original_cell_volume        908.5266
_cod_original_formula_sum        'H1 B5 Ba2 Cl1 O9.5'
_cod_database_code               1520994
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x+1/2,y+1/2,z+1/2
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
B5 B+3 0.729 0.81 0.096 1 0.0
B3 B+3 0.824 0.795 0.463 1 0.0
O10 O-2 0.5 0 0.246 1 0.0
Cl2 Cl-1 0.5 0 0.749 1 0.0
O1 O-2 0.765 0.799 0.894 1 0.0
O9 O-2 0.718 0.937 0.149 1 0.0
O6 O-2 0.816 0.759 0.234 1 0.0
O2 O-2 0.584 0.709 0.803 1 0.0
B1 B+3 0.543 0.733 0.977 1 0.0
O7 O-2 0.618 0.757 0.145 1 0.0
B4 B+3 0.708 0.707 0.77 1 0.0
Ba2 Ba+2 0.7331 0.5405 0.2944 1 0.0
Ba1 Ba+2 0.9812 0.7188 0.9591 1 0.0
O3 O-2 0.93 0.766 0.543 1 0.0
O5 O-2 0.798 0.918 0.47 1 0.0
O4 O-2 0.729 0.717 0.561 1 0.0
O8 O-2 0.758 0.599 0.868 1 0.0
Cl1 Cl-1 0 0 0.958 1 0.0
B2 B+3 0.757 0.984 0.329 1 0.0
