#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/90/4119071.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_4119071
loop_
_publ_author_name
'Reimann, C.'
'Nordman, C.E.'
_publ_section_title
;
 The molecular and crystal structures of ammonia-triborane
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3538
_journal_page_last               3543
_journal_paper_doi               10.1021/ja01523a013
_journal_volume                  81
_journal_year                    1959
_chemical_formula_sum            'B3 H7 N'
_chemical_name_systematic        '(N H3) (B3 H7)'
_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                 115.2
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4
_cell_length_b                   4.824
_cell_length_c                   9.997
_cell_volume                     453.812
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            boron_444.cif
_cod_data_source_block           B3H7N1
_cod_original_cell_volume        453.8119
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'B3 H7 N1'
_cod_database_code               4119071
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
H7 H-1 0.052 0.802 0.452 1 0.0
H4 H-1 0.042 0.893 0.138 1 0.0
B2 B+2 0.0629 0.686 0.1935 1 0.0
B1 B+2 -0.0641 0.5437 0.2441 1 0.0
H6 H-1 0.169 0.834 0.365 1 0.0
N1 N-3 0.2007 0.4383 0.4799 1 0.0
H1 H-1 -0.153 0.678 0.232 1 0.0
H3 H-1 -0.063 0.538 0.122 1 0.0
H2 H-1 -0.067 0.313 0.238 1 0.0
H5 H-1 0.148 0.549 0.19 1 0.0
B3 B+2 0.1 0.6805 0.3868 1 0.0
