#------------------------------------------------------------------------------
#$Date: 2023-12-11 23:40:09 +0200 (Mon, 11 Dec 2023) $
#$Revision: 288219 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/86/2108698.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108698
loop_
_publ_author_name
'Lindenthal, Lorenz'
'Ruh, Thomas'
'Rameshan, Raffael'
'Summerer, Harald'
'Nenning, Andreas'
'Herzig, Christopher'
'Löffler, Stefan'
'Limbeck, Andreas'
'Opitz, Alexander Karl'
'Blaha, Peter'
'Rameshan, Christoph'
_publ_section_title
;
 Ca-doped rare earth perovskite materials for tailored exsolution of metal
 nanoparticles
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_paper_doi               10.1107/S2052520620013475
_journal_volume                  76
_journal_year                    2020
_chemical_formula_structural     'Nd0.88 Ca0.12 Fe O3'
_chemical_formula_sum            'Ca0.12 Fe Nd0.88 O3'
_chemical_formula_weight         235.58
_chemical_name_common            'Neodymium calcium ferrite'
_chemical_name_systematic        'Neodymium calcium iron oxide'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 88.786474
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   7.793071
_cell_length_b                   7.757502
_cell_length_c                   7.793071
_cell_measurement_temperature    0.0
_cell_volume                     471.023
_cod_data_source_file            je5034sup1.cif
_cod_data_source_block           Nd0.9_DFT
_cod_original_cell_volume        471.0226
_cod_original_formula_sum        'Nd0.88 Ca0.12 Fe O3'
_cod_database_code               2108698
_refine_date                     '29- 6-2020'
_refine_method                   'generated from Wien2k code'
loop_
_symmetry_equiv_pos_as_xyz
+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_U_iso_or_equiv
Ca001 Ca01 0.23076087 0.24947727 0.21858932 0.05000000
Nd001 Nd01 0.73141233 0.24886476 0.72054407 0.05000000
Nd001 Nd01 0.27976100 0.75026908 0.77142895 0.05000000
Nd001 Nd01 0.77954730 0.75015427 0.26821108 0.05000000
Nd001 Nd01 0.22065532 0.24961942 0.73124894 0.05000000
Nd001 Nd01 0.71926695 0.24984841 0.22911453 0.05000000
Nd001 Nd01 0.26961980 0.75027533 0.28100545 0.05000000
Nd001 Nd01 0.77019461 0.75102253 0.78069214 0.05000000
Fe009 Fe 0.00244883 0.00258731 0.00303878 0.05000000
Fe010 Fe 0.49866578 0.00160872 0.49781034 0.05000000
Fe011 Fe 0.00151686 0.49727682 0.49787643 0.05000000
Fe012 Fe 0.49719527 0.49830135 0.00222658 0.05000000
Fe003 Fe03 0.00172556 0.00308457 0.49736216 0.05000000
Fe003 Fe03 0.49719879 0.00178964 0.00260140 0.05000000
Fe003 Fe03 0.00223500 0.49771249 0.00264053 0.05000000
Fe003 Fe03 0.49896951 0.49841802 0.49826559 0.05000000
O0004 O04 0.05898212 0.25397978 0.46846078 0.05000000
O0004 O04 0.55549965 0.25106752 0.96590279 0.05000000
O0004 O04 0.03066840 0.75046317 0.94566422 0.05000000
O0004 O04 0.53273848 0.74969166 0.44671047 0.05000000
O0004 O04 0.46981554 0.25054658 0.55877161 0.05000000
O0004 O04 0.96829463 0.24947786 0.05534837 0.05000000
O0004 O04 0.44577634 0.74891860 0.03457866 0.05000000
O0004 O04 0.94321558 0.74559414 0.53267402 0.05000000
O0005 O05 0.24916720 0.04065284 0.94857140 0.05000000
O0005 O05 0.75059724 0.04645592 0.45387241 0.05000000
O0005 O05 0.45401867 0.45344332 0.24644652 0.05000000
O0005 O05 0.95481425 0.45417497 0.74698825 0.05000000
O0005 O05 0.24958905 0.95306441 0.54584827 0.05000000
O0005 O05 0.75076020 0.95540358 0.04588595 0.05000000
O0005 O05 0.04189588 0.55104575 0.25269282 0.05000000
O0005 O05 0.54605454 0.54638327 0.75442450 0.05000000
O0006 O06 0.04246568 0.94914317 0.25098450 0.05000000
O0006 O06 0.54645650 0.95397563 0.75128326 0.05000000
O0006 O06 0.25071349 0.54921489 0.54512635 0.05000000
O0006 O06 0.75008134 0.54473374 0.04598582 0.05000000
O0006 O06 0.45349589 0.04656086 0.24970241 0.05000000
O0006 O06 0.95407611 0.04539846 0.74874979 0.05000000
O0006 O06 0.25015496 0.45908902 0.94823074 0.05000000
O0006 O06 0.74949450 0.45121087 0.45443977 0.05000000
