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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/4/34/37/4343708.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_4343708
loop_
_publ_author_name
'Downs, A.J.'
'Greene, T.M.'
'Johnsen, E.'
'Morrison, C.A.'
'Brain, P.T.'
'Parsons, S.'
'Mills, I.M.'
'Rankin, D.W.H.'
'Aarset, K.'
'Pulham, C.R.'
'Page, E.M.'
'Rice, D.A.'
_publ_section_title
;
 Structure of the gaseous molecule H2 Ga (mue-H)2 B H2 as as determined by
 vibrational, electron diffraction, and ab initio studies, and structure
 of the crystalline solid at 110 K as determined by X-ray diffraction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3484
_journal_page_last               3497
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'B Ga H6'
_chemical_name_systematic        '(H2 Ga) H2 (B H2)'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.57
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.036
_cell_length_b                   8.932
_cell_length_c                   11.294
_cell_volume                     995.233
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Downs_INOCAJ_2001_1078.cif
_cod_data_source_block           H6B1Ga1
_cod_original_cell_volume        995.2326
_cod_original_sg_symbol_Hall     '-C 2yc (x+z,y,-x)'
_cod_original_formula_sum        'H6 B1 Ga1'
_cod_database_code               4343708
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,-z
-x,-y,-z
x-1/2,-y,z
x+1/2,y+1/2,z+1/2
-x+1,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
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
H4 H-1 0.6392 0.6856 0.1718 1 0.0
Ga2 Ga+3 0.75 0.6868 0 1 0.0
H7 H-1 0.6968 0.5234 0.0818 1 0.0
H3 H-1 0.6295 0.7346 0.9258 1 0.0
H2 H-1 0.6107 0.2496 0.2488 1 0.0
H9 H-1 0.7568 0.4126 0.4196 1 0.0
H6 H-1 0.7154 0.5297 0.236 1 0.0
B2 B+3 0.75 0.3313 0.5 1 0.0
Ga1 Ga+3 0.5954 0.3849 0.3089 1 0.0
H8 H-1 0.6611 0.284 0.4895 1 0.0
H5 H-1 0.5412 0.5198 0.1411 1 0.0
B1 B+3 0.64 0.5664 0.1524 1 0.0
H1 H-1 0.4831 0.456 0.3419 1 0.0
