#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/36/4343675.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_4343675
loop_
_publ_author_name
'Marynick, D.S.'
'Lipscomb, W.N.'
_publ_section_title
;
 Crystal structure of beryllium borohydride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              820
_journal_page_last               823
_journal_volume                  11
_journal_year                    1972
_chemical_formula_sum            'B2 Be H8'
_chemical_name_systematic        'Be (B H4)2'
_space_group_IT_number           110
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_space_group_name_H-M   'I 41 c d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.62
_cell_length_b                   13.62
_cell_length_c                   9.1
_cell_volume                     1688.090
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Marynick_INOCAJ_1972_1650.cif
_cod_data_source_block           H8B2Be1
_cod_original_cell_volume        1688.09
_cod_original_formula_sum        'H8 B2 Be1'
_cod_database_code               4343675
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x+1/2,z+1/4
-x+1/2,-y+1/2,z+1/2
y+1/2,-x,z+3/4
-x,y,z+1/2
-y,-x+1/2,z+3/4
x+1/2,-y+1/2,z
y+1/2,x,z+1/4
x+1/2,y+1/2,z+1/2
-y+1/2,x+1,z+3/4
-x+1,-y+1,z+1
y+1,-x+1/2,z+5/4
-x+1/2,y+1/2,z+1
-y+1/2,-x+1,z+5/4
x+1,-y+1,z+1/2
y+1,x+1/2,z+3/4
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
H5 H-1 0.1054 0.1564 0.0252 1 0.0
H7 H-1 0.145 0.2714 0.1015 1 0.0
H3 H-1 0.2069 -0.0033 0.0982 1 0.0
H4 H-1 0.1413 0.0083 -0.0841 1 0.0
B1 B+3 0.1638 -0.0491 0.009 1 0.0
B2 B+3 0.1386 0.1935 0.1204 1 0.0
H8 H-1 0.0899 0.185 0.2261 1 0.0
Be1 Be+2 0.1998 0.0869 0 1 0.0
H6 H-1 0.2122 0.1626 0.1404 1 0.0
H1 H-1 0.0955 -0.0687 0.0598 1 0.0
H2 H-1 0.2193 -0.1012 -0.0418 1 0.0
