#------------------------------------------------------------------------------
#$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $
#$Revision: 34330 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300682.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_4300682
_journal_name_full               'Inorganic Chemistry'
_journal_year                    2006
_chemical_formula_sum            'B H10 Li4 N3'
_chemical_formula_weight         90.68
_space_group_IT_number           199
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.6794(10)
_cell_length_b                   10.6794(10)
_cell_length_c                   10.6794(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1218.0(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    0.989
_[local]_cod_cif_authors_sg_H-M  'P ? ? ?'
_[local]_cod_chemical_formula_sum_orig 'H10 B Li4 N3'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4300682
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N N 0.11536(7) 0.35931(7) 0.40525(9) 0.0264(3) Uani 1 1 d . . .
B B 0.11360(10) 0.11360(10) 0.11360(10) 0.0298(4) Uani 1 3 d S . .
Li1 Li 0.2871(2) 0.0000 0.2500 0.0402(6) Uani 1 2 d S . .
Li2 Li 0.5237(2) 0.0000 0.2500 0.0306(6) Uani 1 2 d S . .
Li3 Li 0.48330(16) 0.48330(16) 0.48330(16) 0.0305(7) Uani 1 3 d S . .
H1 H 0.1751(17) 0.3100(16) 0.3969(16) 0.059(4) Uiso 1 1 d . . .
H2 H 0.1145(14) 0.4051(14) 0.3391(16) 0.049(4) Uiso 1 1 d . . .
H3 H 0.0123(14) 0.1194(14) 0.1460(12) 0.057(4) Uiso 1 1 d . . .
H4 H 0.1721(14) 0.1721(14) 0.1721(14) 0.049(7) Uiso 1 3 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N 0.0268(5) 0.0259(4) 0.0264(5) -0.0028(3) 0.0015(3) -0.0008(3)
B 0.0298(4) 0.0298(4) 0.0298(4) -0.0015(4) -0.0015(4) -0.0015(4)
Li1 0.0294(12) 0.0427(13) 0.0486(15) -0.0155(13) 0.000 0.000
Li2 0.0289(11) 0.0365(13) 0.0265(10) 0.0028(10) 0.000 0.000
Li3 0.0305(7) 0.0305(7) 0.0305(7) 0.0004(6) 0.0004(6) 0.0004(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N Li3 2.0689(13) 15_545 ?
N Li1 2.1147(16) 9 ?
N Li2 2.1166(15) 9 ?
N Li2 2.1571(16) 18_455 ?
N H1 0.83(2) . ?
N H2 0.859(17) . ?
B Li3 2.410(3) 13_444 ?
B Li1 2.651(2) . ?
B Li1 2.651(2) 5 ?
B Li1 2.651(2) 9 ?
B H3 1.137(15) . ?
B H4 1.08(3) . ?
Li1 N 2.1147(16) 18_445 ?
Li1 N 2.1147(16) 5 ?
Li1 Li2 2.526(3) . ?
Li1 B 2.651(2) 16_445 ?
Li1 Li3 3.5000(18) 3_645 ?
Li1 Li3 3.5000(18) 14_554 ?
Li2 N 2.1166(15) 18_445 ?
Li2 N 2.1166(15) 5 ?
Li2 N 2.1571(16) 24_554 ?
Li2 N 2.1571(16) 10_645 ?
Li2 Li3 2.4990(17) 3_645 ?
Li2 Li3 2.4990(17) 14_554 ?
Li3 N 2.0688(13) 23_455 ?
Li3 N 2.0688(13) 19_554 ?
Li3 N 2.0688(13) 15_545 ?
Li3 B 2.410(3) 13 ?
Li3 Li2 2.4990(17) 14_554 ?
Li3 Li2 2.4990(17) 18_455 ?
Li3 Li2 2.4990(17) 22_545 ?
Li3 Li1 3.5000(18) 18_455 ?
Li3 Li1 3.5000(19) 14_554 ?
Li3 Li1 3.5000(18) 22_545 ?