#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/19/4101922.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_4101922
loop_
_publ_author_name
'Masatomo Yashima'
'Nuansaeng Sirikanda'
'Tatsumi Ishihara'
_publ_section_title
;
 Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4-
 Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+δ
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2385
_journal_page_last               2392
_journal_paper_doi               10.1021/ja909820h
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'Cu0.23 Ga0.05 La0.198 Ni0.72 O4.176 Pr1.802'
_space_group_IT_number           139
_symmetry_Int_Tables_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                   3.8557(23)
_cell_length_b                   3.8557(23)
_cell_length_c                   12.6765(75)
_cell_volume                     188.45(19)
_pd_phase_name
;
;
_cod_data_source_file            ja909820h_si_002_4.cif
_cod_data_source_block           global
_cod_original_formula_sum        'Pr1.802 La0.198 Ni0.72 Cu0.23 Ga0.05 O4.176'
_cod_database_code               4101922
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x, -y, z'
'x, y, -z'
'-y, x, z'
'y, -x, -z'
'y, -x, z'
'-y, x, -z'
'-x, y, -z'
'x, -y, z'
'x, -y, -z'
'-x, y, z'
'y, x, -z'
'-y, -x, z'
'-y, -x, -z'
'y, x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Pr 0.901 0 0 0.35767(37) Biso 2.29(10) Pr
La 0.099 0 0 0.35767(37) Biso 2.29(10) La
Ni1 0.72(3) 0 0 0 Biso 1.24(10) Ni
Cu1 0.23(3) 0 0 0 Biso 1.24(10) Cu
Ga1 0.050 0 0 0 Biso 1.24(10) Ga
O1 1.0 0.50000 0 0 Biso 2.28(10) O
O2 1.0 0 0 0.1755(4) Biso 6.097 O
O3 0.022(2) 0.627(16) 0 0.2265(76) Biso 4.56(20) O
