#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 19/11/2020


data_5yOhtAoR
_audit_creation_date            2020-11-19
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Journal of Magnetism and Magnetic Materials"
_citation_journal_volume        446
_citation_page_first            101
_citation_page_last             107
_citation_article_id            .
_citation_year                  2018
_citation_DOI                   10.1016/j.jmmm.2017.09.024

loop_
_citation_author_name
"R.K. Oogarah"
"E. Suard"
"E.E. McCabe"




_atomic_positions_source_database_code_ICSD  230558
_atomic_positions_source_other               .

_transition_temperature  105
_experiment_temperature  1.8

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mN2+  4  1  special-2  primary  2  .
mN1+  4  1  special-2  secondary 1  no

_exptl_crystal_magnetic_properties_details
;
NPD
The model represented graphically in the article does not corresponds to a 2k structure with the pair of propagation vectors mentioned  in the article: (1/2 0 1/2) and (0 1/2 1/2), but to the vectors  (1/2 0 1/2) and (0 -1/2 1/2), which is a domain-related symmetry-equivalent pair.
;

_active_magnetic_irreps_details
;
2k magnetic structure
k-maximal magnetic symmetry (2 possible)
The secondary irrep mN1+ corresponds to the symmetry-allowed Fe1 mz component, which is zero in the model.
The active primary irrep has 4 k-vectors in its star, while the model involves only two of them. Different sets of pairs can describe different or equivalent structure models depending on the pair chosen.
A possible alternative non-equivalent 2k model with a different choices of the pair of k-vectors, and 3k or 4k models, which could equally fit the data, are not considered in the article.
The active primary irrep for the two k vectors involved has two degrees of freedom, allowing a non-zero my component of the Fe1 moment that is zero in the proposed model.
;

_parent_space_group.name_H-M_alt  'I 4/m m m'
_parent_space_group.IT_number                       139
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 0 1/2]
k2 [0 -1/2 1/2]

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



_space_group_magn.number_BNS  12.64
_space_group_magn.name_BNS  "C_a 2/m"
_cell_length_a             8.07060
_cell_length_b             8.07060
_cell_length_c             35.64740
_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 y+1/2,x+1/2,-z,+1
3 -x,-y,-z,+1
4 -y+1/2,-x+1/2,z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/4,y+3/4,z+3/4,+1
3 x+1/2,y+1/2,z+1/2,+1
4 x+3/4,y+1/4,z+1/4,+1
5 x,y,z+1/2,-1
6 x+1/4,y+3/4,z+1/4,-1
7 x+1/2,y+1/2,z,-1
8 x+3/4,y+1/4,z+3/4,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
La1_1 La 0.00000 0.00000 0.34015
La1_2 La  0.25000 0.25000 0.59015
Fe1 Fe 0.00000 0.25000 0.00000
S1_1 S 0.00000 0.00000 0.04670
S1_2 S  0.25000 0.25000 0.29670
O1_1 O 0.00000 0.25000 0.12500
O1_2 O  0.25000 0.00000 0.12500
O2_1 O 0.00000 0.00000 0.25000
O2_2 O  0.25000 0.25000 0.00000

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
Fe1 -3.30(4) 0.00000 0.00000 mx,my,mz  3.30(4)


