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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/4/34/38/4343850.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_4343850
loop_
_publ_author_name
'Gaines, D.F.'
'Walsh, J.L.'
'Calabrese, J.C.'
_publ_section_title
;
 Low-temperature crystal and molecular structures of
 2-tetrahydroborato-2-berylla-nido-hexaborane(11) and
 2,2'-commo-Bis(2-berylla-nido-hexaborane(11))
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1242
_journal_page_last               1247
_journal_volume                  17
_journal_year                    1978
_chemical_formula_sum            'B6 Be H14'
_chemical_name_systematic        'B5 H10 Be B H4'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.09
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.632
_cell_length_b                   8.337
_cell_length_c                   8.604
_cell_volume                     755.060
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Gaines_INOCAJ_1978_340.cif
_cod_data_source_block           H14B6Be1
_cod_original_cell_volume        755.0601
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'H14 B6 Be1'
_cod_database_code               4343850
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
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
H4 H 0.111 0.7337 0.1882 1 0.0
H5 H -0.03 0.7568 0.4431 1 0.0
B2 B 0.3268 0.8748 0.5536 1 0.0
H8 H 0.2657 0.67 0.3235 1 0.0
B4 B 0.1542 0.7312 0.307 1 0.0
H7 H 0.3796 0.7725 0.4787 1 0.0
H6 H 0.3207 0.7936 0.6582 1 0.0
H13 H 0.0494 0.9047 0.9015 1 0.0
Be1 Be 0.1722 0.8311 0.6579 1 0.0
H10 H 0.0991 0.6783 0.5893 1 0.0
H11 H 0.1374 0.9705 0.741 1 0.0
B6 B 0.1455 0.9042 0.8601 1 0.0
H1 H 0.1473 0.0129 0.3893 1 0.0
H3 H 0.3587 0.8548 0.2699 1 0.0
H9 H 0.1017 0.634 0.3901 1 0.0
H2 H 0.3907 0.97271 0.5831 1 0.0
B1 B 0.1781 0.8965 0.4304 1 0.0
B5 B 0.0692 0.7435 0.4704 1 0.0
B3 B 0.3057 0.8086 0.3561 1 0.0
H14 H 0.2238 0.959 0.9379 1 0.0
H12 H 0.1731 0.7739 0.8234 1 0.0
