#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/38/4343848.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_4343848
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_volume                  44
_journal_year                    2005
_chemical_formula_sum            'B D2.4 La Ni4'
_chemical_name_systematic        'La Ni4 B D2.4'
_space_group_IT_number           191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.234455
_cell_length_b                   5.234455
_cell_length_c                   7.063574
_cell_volume                     167.609
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Filinchuk_INOCAJ_2005_584.cif
_cod_data_source_block           D2.4B1La1Ni4
_cod_original_cell_volume        167.6093
_cod_original_formula_sum        'D2.4 B1 La1 Ni4'
_cod_database_code               4343848
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z
-y,x-y,z
-x,-y,z
-x+y,-x,z
y,-x+y,z
-y,-x,-z
x-y,-y,-z
x,x-y,-z
y,x,-z
-x+y,y,-z
-x,-x+y,-z
-x,-y,-z
-x+y,-x,-z
y,-x+y,-z
x,y,-z
x-y,x,-z
-y,x-y,-z
y,x,z
-x+y,y,z
-x,-x+y,z
-y,-x,z
x-y,-y,z
x,x-y,z
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 0.5 0 0.30896 1 0.0
D1 D-1 0.5 0 0.16877 0.8 0.0
Ni1 Ni 0.33333 0.66666 0 1 0.0
La1 La+3 0 0 0 1 0.0
B1 B-3 0.33333 0.66666 0.5 1 0.0
La2 La+3 0 0 0.5 1 0.0
