#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/19/4001934.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_4001934
loop_
_publ_author_name
'Fujii, Kotaro'
'Esaki, Yuichi'
'Omoto, Kazuki'
'Yashima, Masatomo'
'Hoshikawa, Akinori'
'Ishigaki, Toru'
'Hester, James R.'
_publ_section_title
;
 New Perovskite-Related Structure Family of Oxide-Ion Conducting Materials
 NdBaInO4
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2488
_journal_paper_doi               10.1021/cm500776x
_journal_volume                  26
_journal_year                    2014
_chemical_formula_analytical     'Nd Ba In O4'
_chemical_formula_moiety         'Nd Ba In O4'
_chemical_formula_structural     'Nd Ba In O4'
_chemical_formula_sum            'Ba In Nd O4'
_chemical_formula_weight         460.385
_chemical_name_systematic        NdBaInO4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2013-12-11
_cell_angle_alpha                90
_cell_angle_beta                 103.404122(270)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.095377(32)
_cell_length_b                   6.049344(18)
_cell_length_c                   8.256195(24)
_cell_volume                     441.890(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_source                   time-of-flight
_diffrn_source_type              J-Parc
_exptl_crystal_density_diffrn    6.92
_exptl_crystal_density_method    'not measured'
_pd_calc_method                  'Rietveld Refinement'
_pd_proc_ls_prof_R_factor        0.03602
_pd_proc_ls_prof_wR_expected     0.03076
_pd_proc_ls_prof_wR_factor       0.04170
_refine_ls_R_factor_all          0.02127
_refine_ls_R_I_factor            0.04392
_cod_data_source_file            cm500776x_si_002.cif
_cod_data_source_block           phase_1
_cod_depositor_comments          'Adding full bibliography for 4001934.cif.'
_cod_original_cell_volume        441.89(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Nd Ba In O4'
_cod_database_code               4001934
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y+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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_type_symbol
Nd1 1.0000 0.45255(7) 0.74754(18) 0.1077(1) 0.00264(14) Uiso Nd
Ba1 1.0000 0.14906(11) 0.2520(3) 0.03297(16) 0.00453(19) Uiso Ba
In1 1.0000 0.83218(15) 0.2559(3) 0.2066(2) 0.0010(2) Uiso In
O1 1.0000 0.18290(13) 0.80250(14) 0.04752(18) 0.00898 Uani O
O2 1.0000 -0.011600(171) -0.009781(253) 0.269514(190) 0.00890 Uani O
O3 1.0000 0.38400(14) 0.5426(2) 0.32956(17) 0.01173 Uani O
O4 1.0000 0.64914(13) 0.5054(2) 0.12922(17) 0.01320 Uani O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0097(5) 0.0140(6) 0.0041(4) 0.0040(5) 0.0033(4) 0.0040(7)
O2 0.0100(5) 0.0062(6) 0.0098(7) 0.0050(4) 0.0010(5) 0.0029(6)
O3 0.0118(6) 0.0135(7) 0.0118(6) 0.0046(5) 0.0066(5) 0.0025(6)
O4 0.0090(6) 0.0089(7) 0.0192(7) 0.0050(5) -0.0020(5) -0.0062(6)
