#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/14/4331447.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_4331447
loop_
_publ_author_name
'Filinchuk, Ya.E.'
'Yvon, K.'
_publ_section_title
;
 Boron-induced hydrogen localization in the novel metal hydride La Ni3 B
 H(x) (x=2.5-3.0)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4398
_journal_page_last               4406
_journal_paper_doi               10.1021/ic050416j
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'B1.79 La Ni3'
_chemical_name_systematic        'La Ni3 B1.79'
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9698
_cell_length_b                   7.1337
_cell_length_c                   8.3001
_cell_volume                     294.264
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            boron0-1_482.cif
_cod_data_source_block           B1.79La1Ni3
_cod_original_formula_sum        'B1.79 La1 Ni3'
_cod_database_code               4331447
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y+1/2,z
x,-y,-z
-x,y+1/2,-z
-x,-y,-z
x,y-1/2,-z
-x,y,z
x,-y-1/2,z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1,z+1/2
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1,-z+1/2
-x+1/2,-y+1/2,-z+1/2
x+1/2,y,-z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y,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
Ni2 Ni 0 0 0 1 0.0
La1 La 0 0.25 0.5699 1 0.0
Ni1 Ni 0.25 0.07336 0.25 1 0.0
B1 B 0 0.25 0.1292 1 0.0
B2 B 0 0.25 0.8554 0.79 0.0
