#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 04/03/2026

data_5yOhtAoR
_audit_creation_date            2026-04-03
_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                    "Sc1 Fe2 D3.2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Journal of Solid State Chemistry"
_citation_journal_volume        354
_citation_page_first            .
_citation_page_last             .
_citation_article_id            125754
_citation_year                  2026
_citation_DOI                   10.1016/j.jssc.2025.125754

loop_
_citation_author_name
"S. El Bidaoui"
"L.V.B. Diop"
"O. Isnard"

_temperature_position_structure         300
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .


_transition_temperature     484
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM6+ 2 2 special primary 3 .
mGM3+ 1 1 . secondary 1 no

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 300K
The direcion of the spin component on the plane xy is undetermined. Here one of the directions of maximal symmetry has been taken arbitrarily.
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep along a special direction as prinmary irrep
secondary 1-dim irrep (AFM canting of Fe2 on the xy plane) is absent
;

_parent_space_group.name_H-M_alt  'P 6_3/m m c'
_parent_space_group.IT_number                       194
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,a+2b,c;0,0,0'


_space_group_magn.number_BNS  63.463
_space_group_magn.name_BNS  "C m c' m' "
_space_group_magn.point_group_name  "m'm'm"
_space_group_magn.point_group_number  "8.4.27"
_cell_length_a                 5.32180
_cell_length_b                 5.32180
_cell_length_c                 8.60680
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              120.00

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

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,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
Fe1 Fe 0.00000 0.00000 0.00000 1.
Fe2_1 Fe 0.83300 0.66600 0.25000 1.
Fe2_2 Fe 0.33400 0.16700 0.25000 1.
Sc1 Sc 0.33333 0.66667 0.06320 1.
D1_1 D 0.04200 0.33200 0.56300 0.184
D1_2 D 0.66800 0.71000 0.56300 0.184
D1_3 D 0.29000 0.95800 0.56300 0.184
D2_1 D 0.47600 0.95200 0.63800 0.134
D2_2 D 0.04800 0.52400 0.63800 0.134
D3_1 D 0.28300 0.56600 0.25000 0.038
D3_2 D 0.43400 0.71700 0.25000 0.038
D4_1 D 0.47900 0.95800 0.25000 0.192
D4_2 D 0.04200 0.52100 0.25000 0.192

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
Fe1 1.94(15) 0.0 0.0 mx,0,0 1.94(15) ? ?
Fe2_1 2.36(8) 0.0 0.0 mx,0,0 2.36(8) ? ?
Fe2_2 2.36(8) 0.0 0.0 mx,my,0 2.36(8) ? ?

