#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/12/2023

data_5yOhtAoR
_audit_creation_date            2023-02-12
_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                    "Ce1 Au1 Sb2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        106
_citation_page_first            .
_citation_page_last             .
_citation_article_id            224415
_citation_year                  2022
_citation_DOI                   10.1103/PhysRevB.106.224415

loop_
_citation_author_name
"R. Waite"
"F. Orlandi"
"D. A. Sokolov"
"R. A. Ribeiro"
"P. C. Canfield"
"P. Manuel"
"D. D. Khalyavin"
"C. W. Hicks"
"S. M. Hayden"

_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     ?
_experiment_temperature     1.7

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mB4 2 1 special primary 2 .
mB2 2 1 special primary? 2 .

_exptl_crystal_magnetic_properties_details
;
NSD
Non-standard parent setting Pmmn, with origin 1 choice.
So-called phase B observed under a (010) stress of 440 MPa. At zero stress an incommensurate phase is observed.
The space group Pmmn (N. 59), resulting from the strain caused by the stress has been considered the parent symmetry, the space group at zero stress being however P4/nmm (N. 129).
The Ce positions in the mcif file provided as supplemental material of the article slightly differ from those that can be derived from the Pmmn structure reported in the article for the same conditions of temperature and stress. Here, the Ce positions in this mcif file have been assumed to be correct, but have been completed with the positions of the non-magnetic atoms resulting from the Pmmn structure reported in the article. 
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two 2-dim irreps along a special direction have as epikernel the observed MSG and the reported spin arrangement requires equal magnitudes for basis vectors of these two irreps. Therefore, both irreps can be considered primary.
Inversion center broken by the magnetic ordering. Polar along z.
Four non-trivial domains are to be expected, two of them with the rows of non-zero and zero magnetic moments interchanged.
;

_parent_space_group.name_H-M_alt  "P m m n"
_parent_space_group.IT_number                       129
_parent_space_group.transform_Pp_abc  "a,b,c;1/4,1/4,0"

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 1/4 1/2]

_parent_space_group.child_transform_Pp_abc  "a,4b,2c;0,0,0"
_space_group_magn.transform_BNS_Pp_abc  "a,b,c;0,1/4,0"


_space_group_magn.number_BNS  39.201
_space_group_magn.name_BNS  "A_b b m 2"
_space_group_magn.point_group_name  "mm21'"
_space_group_magn.point_group_number  7.2.21
_cell_length_a                 4.4035(3)
_cell_length_b                 17.5728
_cell_length_c                 20.681(2)
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              90

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,y+1/2,z+1/2,+1 
3 x,y,z+1/2,-1 
4 x,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
Ce1_1 Ce 0 0.125 0.37975 1
Ce1_2 Ce 0.5 0.25 0.62025 1
Ce1_3 Ce 0.5 0.5 0.62025 1
Au1_1 Au 0.50000 0.12500 0.25250  1 
Au1_2 Au 0.00000 0.00000 0.74750 1
Au1_3 Au 0.00000 0.25000 0.74750 1
Sb1_1 Sb 0.50000 0.12500 0.49870  1
Sb1_2 Sb 0.00000 0.00000 0.50130 1
Sb1_3 Sb 0.00000 0.25000 0.50130 1
Sb2_1 Sb 0.50000 0.00000 0.34040  1
Sb2_2 Sb 0.00000 0.12500 0.65960 1
Sb2_3 Sb 0.50000 0.25000 0.34040 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
Ce1_1 0.0 0.0 -1.15(4) 0,my,mz 1.15(4) ? ?
Ce1_2 0.0 0.0 0.0 0,0,mz 0.0 ? ?
Ce1_3 0.0 0.0 0.0 0,my,0 0.0 ? ?

