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

data_5yOhtAoR
_audit_creation_date            2018-10-01
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Phys. Rev. B"
_citation_journal_volume        97
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            174417
_citation_year                  2018
_citation_DOI                   10.1103/PhysRevB.97.174417

loop_
_citation_author_name
"F. Li"
"V. Pomjakushin"
"T. Mazet"
"R. Sibille"
"B. Malaman"
"R. Yadav"
"L. Keller"
"M. Medarde"
"K. Conder"
"E. Pomjakushina"





_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  200
_experiment_temperature  2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mLD3  4  2  special  primary  2  ?
mLD2  2  1  special  secondary 1 no
mGM1+ 1  1    .      secondary 1  no
mGM3+ 2  2  special  secondary 2  yes

_exptl_crystal_magnetic_properties_details
;
NPD
The collinear direction of the spins on the xy plane cannot be fully determined and a model with the spin along the b direction of the orthorhombic basis used here (with MSG C2'/c') fits equally well the data.
A trigonal non-collinear model with MSG P3_221 (or domain equivalent MSG P3_121) fits equally well the experimental data (see #1.0.15). Mossbauer experiments favor the collinear model, but they are not conclusive.
;

_active_magnetic_irreps_details
;
1k magnetic structure
4-dim irrep active. 14 non-equivalent MSGs are possible for this irrep.
The magnetic structure is described using a basis different of the paramagnetic structure, where the MSG is in standard setting.
Despite its simplicity, this collinear spin arragnement requires the presence with very large amplitude of a secondary spin mode associated with the irrep mGM3+. It is required in order to make the spin moduli approximately equal in all layers.
;

_parent_space_group.name_H-M_alt  'R -3c'
_parent_space_group.IT_number                       167
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  'a-b,a+b,c;0,0,0'
_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"
_cell_length_a             9.49540
_cell_length_b             5.48220
_cell_length_c             13.40520
_cell_angle_alpha          90.00
_cell_angle_beta           90.00
_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
La1_1 La 0.00000 0.00000 0.25000 0.333
La1_2 La  0.16667 0.50000 0.58333 0.333
Sr1_1 Sr 0.00000 0.00000 0.25000 0.667
Sr1_2 Sr  0.16667 0.50000 0.58333 0.667
Fe1_1 Fe 0.00000 0.00000 0.00000 1.
Fe1_2 Fe  0.16667 0.50000 0.33333 1.
O1_1 O 0.25906 0.25906 0.25000 1.
O1_2 O  0.00000 0.48188 0.25000 1.
O1_3 O  0.42573 0.75906 0.58333 1.
O1_4 O  0.90761 0.75906 0.58333 1.
O1_5 O  0.16667 0.98188 0.58333 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
Fe1_1 3.26(3) 0.00000 0.00000 mx,my,mz
Fe1_2 -3.67(2) 0.00000 0.00000 mx,my,mz
