#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 05/14/2023

data_5yOhtAoR
_audit_creation_date            2023-05-14
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Nd0.333 Sr0.667 Fe O3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Journal of Magnetism and Magnetic Materials"
_citation_journal_volume        566
_citation_page_first            .
_citation_page_last             .
_citation_article_id            170313
_citation_year                  2023
_citation_DOI                   10.1016/j.jmmm.2022.170313

loop_
_citation_author_name
"F. Li"
"V. Pomjakushin"
"B. Roessli"
"R. Sibille"
"M. Medarde"
"K. Conder"
"E. Pomjakushina"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     145
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mC2 4 2 special primary 6 .
mGM2+ 1 1 . secondary 1 yes
mGM1+ 1 1 . secondary 1 yes

_exptl_crystal_magnetic_properties_details
;
NPD
The structure is reported in the standard setting of the MSG
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim (k,-k) extended small irrep along a special direction as primary irrep. 
A secondary k=0 irrep corresponding to a FM component along b is symmetry allowed for the Nd spin arrangement and present.
The moment along b of Nd1_2 is a k=0 (mGM2+) FM arrangement, while the Nd1_1 arrangement along c is AFM according to the primary irrep mC2. The constraint of equal moment magnitudes in both Nd sites forces the amplitudes of the modes of the two different irreps to be equal.
The Fe spin arrangement, besides the primary mC2 also includes k=0 components for the two secondary irreps mGM1+ and mGM2+, both being of AFM character
;

_parent_space_group.name_H-M_alt  'I m m a'
_parent_space_group.IT_number                       74
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/3 1/3 0]

_parent_space_group.child_transform_Pp_abc  '-a+b,-c,-a-2b;-1/4,1/4,1/4'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'


_space_group_magn.number_BNS  15.85
_space_group_magn.name_BNS  "C 2/c"
_space_group_magn.point_group_name  "2/m"
_space_group_magn.point_group_number  "5.1.12"
_cell_length_a                 9.4152(1)
_cell_length_b                 5.47902(7)
_cell_length_c                 16.3280(2)
_cell_angle_alpha              90.00
_cell_angle_beta               125.218(1)
_cell_angle_gamma              90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,y,-z+1/2,+1 
3 -x,-y,-z,+1 
4 x,-y,z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y+1/2,z,+1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd1_1 Nd 0.83333 0.25130 0.91667 0.3333
Nd1_2 Nd 0.00000 0.75130 0.25000 0.3333
Sr1_1 Sr 0.83333 0.25130 0.91667 0.6667
Sr1_2 Sr 0.00000 0.75130 0.25000 0.6667
Fe1_1 Fe 0.25000 0.25000 0.00000 1.
Fe1_2 Fe 0.91667 0.25000 0.33333 1.
O1_1 O 0.33333 0.29600 0.91667 1.
O1_2 O 0.00000 0.29600 0.25000 1.
O2_1 O 0.42417 0.00000 0.07583 1.
O2_2 O 0.09083 0.00000 0.40917 1.
O2_3 O 0.75750 0.00000 0.74250 1.

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Nd1_1 0.0 0.0 1.57(12) mx,my,mz 1.57(12) ? ?
Nd1_2 0.0 1.57(12) 0.0 0,my,0 1.57(12) ? ?
Fe1_1 3.00(5) 0.0 0.0 mx,my,mz 3.00(5) ? ?
Fe1_2 -3.64(3) 0.0 0.0 mx,my,mz 3.64(3) ? ?
