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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/1/53/13/1531303.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_1531303
loop_
_publ_author_name
'Chen, Q.-W.'
'Wong, K.H.'
'Mak, C.L.'
'Zhou, Z.-Y.'
'Tang, S.-Y.'
'Zhu, T.'
_publ_section_title
;
 Properties and crystal structure of a novel silicate single crystal: Ba
 H2 Si O4
;
_journal_name_full               'Wuji Huaxue Xuebao'
_journal_page_first              45
_journal_page_last               50
_journal_volume                  18
_journal_year                    2002
_chemical_formula_sum            'Ba H2 O4 Si'
_chemical_name_systematic        'Ba (H2 Si O4)'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.64
_cell_angle_beta                 88.785
_cell_angle_gamma                88.23
_cell_formula_units_Z            4
_cell_length_a                   7.079
_cell_length_b                   7.362
_cell_length_c                   7.5824
_cell_volume                     394.878
_citation_journal_id_ASTM        WHUXEO
_cod_data_source_file            Chen_WHUXEO_2002_957.cif
_cod_data_source_block           H2Ba1O4Si1
_cod_original_cell_volume        394.8777
_cod_original_formula_sum        'H2 Ba1 O4 Si1'
_cod_database_code               1531303
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
O6 O-2 0.4741 0.3398 0.4533 1 0.0
O7 O-2 0.4847 0.1805 0.1407 1 0.0
O5 O-2 0.7547 0.1089 0.364 1 0.0
O3 O-2 0.7994 0.0955 0.6986 1 0.0
Ba2 Ba+2 0.1285 0.2602 0.2912 1 0.0
Si1 Si+4 0.9262 0.2415 0.7922 1 0.0
O8 O-2 0.738 0.4352 0.2116 1 0.0
O2 O-2 0.7846 0.4076 0.8707 1 0.0
O4 O-2 0.0548 0.1567 0.9489 1 0.0
O1 O-2 0.0644 0.3389 0.6477 1 0.0
Si2 Si+4 0.6092 0.2704 0.2895 1 0.0
Ba1 Ba+2 0.4348 0.1886 0.7995 1 0.0
