#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/35/1533567.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_1533567
loop_
_publ_author_name
'Skinner, S.J.'
_publ_section_title
;
 Characterisation of La2 Ni O4+d using in-situ high temperature neutron
 powder diffraction
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              419
_journal_page_last               426
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'La2 Ni O3.99'
_chemical_name_systematic        'La2 (Ni O3.99)'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8953
_cell_length_b                   3.8953
_cell_length_c                   12.7655
_cell_volume                     193.696
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Skinner_SSSCFJ_2003_1006.cif
_cod_data_source_block           La2Ni1O3.99
_cod_original_cell_volume        193.6955
_cod_original_formula_sum        'La2 Ni1 O3.99'
_cod_database_code               1533567
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
y+1/2,x+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
O2 O-2 0 0 0.17628 0.995 0.0
La1 La+3 0 0 0.36244 1 0.0
Ni1 Ni+1 0 0 0 1 0.0
O1 O-2 0 0.5 0 1 0.0
