#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/38/4343843.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_4343843
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 D2.5 La Ni3'
_chemical_name_systematic        'La Ni3 B D2.5'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.7155
_cell_length_b                   16.1598
_cell_length_c                   7.6134
_cell_volume                     1318.339
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Filinchuk_INOCAJ_2005_579.cif
_cod_data_source_block           D2.5B1La1Ni3
_cod_original_formula_sum        'D2.5 B1 La1 Ni3'
_cod_database_code               4343843
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y,-z
-x,y,-z+1/2
-x,-y,-z
x,y,-z-1/2
-x,y,z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z-1/2
-x+1/2,y+1/2,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
D4 D 0.387 0 0 0.69 0.0
D2 D 0.3149 0.4074 0.103 0.83 0.0
La1 La 0.2703 0.2712 0.25 1 0.0
Ni2 Ni 0.3719 0.1136 0.0925 1 0.0
B3 B 0 0.6696 0.25 1 0.0
La2 La 0 0.4504 0.25 1 0.0
B1 B 0.2393 0.0703 0.25 1 0.0
La3 La 0 0.9693 0.25 1 0.0
B2 B 0 0.193 0.25 1 0.0
Ni1 Ni 0.1188 0.1282 0.0811 1 0.0
D1 D 0.1043 0.3287 0.077 0.98 0.0
Ni3 Ni 0 0.2607 0.0216 1 0.0
Ni4 Ni 0.2317 0 0 1 0.0
D3 D 0 0.1793 0.576 0.71 0.0
