#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/26/2024

data_5yOhtAoR
_audit_creation_date            2024-12-26
_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                    "Fe2 Se3 O12 H6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "APL Mater."
_citation_journal_volume        12
_citation_page_first            .
_citation_page_last             .
_citation_article_id            .
_citation_year                  2024
_citation_DOI                   10.1063/5.0241243

loop_
_citation_author_name
"E. E. Oyeka"
"X. Huai"
"M. Marshall"
"M. J. Winiarski"
"A. Blachowski"
"H. Cao"
"T. T. Tran"

_temperature_position_structure         298
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     77
_experiment_temperature      5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3 2 2 special primary 4 .
mGM1 1 1 . secondary? 2 yes

_exptl_crystal_magnetic_properties_details
;
NSD
Position structure from a determination at 298K
FM along a.
A second magnetic phase below 4K with unknown structure is reported.
;

_active_magnetic_irreps_details
;
1k magnetic structure
mGM3 along a special direction, corresponding to the spin component on the xy plane, is the primary irrep yielding the observed MSG, but the secondary irrep mGM1 associated wit the mz components has a similar weight in the reported spin arrangement, and therefore it does not seem to be secondary. The two irreps contribute to the arrangement with similar importance.
Apparently the authors have not tried models restricted to a single irrep on the xy plane.
;

_parent_space_group.name_H-M_alt  'R 3 c'
_parent_space_group.IT_number                       161
_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  '1/3a+2/3b+2/3c,-a,-1/3a-2/3b+1/3c;1/5,9/10,0'


_space_group_magn.number_BNS  9.37
_space_group_magn.name_BNS  "C c"
_space_group_magn.point_group_name  "m"
_space_group_magn.point_group_number  "4.1.9"
_cell_length_a                 9.36430
_cell_length_b                 9.36430
_cell_length_c                 20.28080
_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+1/3,y+2/3,z+1/6,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/3,y+2/3,z+2/3,+1 
3 x+2/3,y+1/3,z+1/3,+1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Se1_1 Se 0.76648 0.61327 0.72006 1
Se1_2 Se 0.38673 0.15321 0.72006 1
Se1_3 Se 0.84679 0.23352 0.72006 1
Fe1 Fe 0.00000 0.00000 0.00030 1
Fe2 Fe 0.00000 0.00000 0.26848 1
O1_1 O 0.81740 0.53130 0.78470 1
O1_2 O 0.46870 0.28610 0.78470 1
O1_3 O 0.71390 0.18260 0.78470 1
O2_1 O 0.94080 0.80050 0.71189 1
O2_2 O 0.19950 0.14030 0.71189 1
O2_3 O 0.85970 0.05920 0.71189 1
O3_1 O 0.81360 0.52750 0.65680 1
O3_2 O 0.47250 0.28610 0.65680 1
O3_3 O 0.71390 0.18640 0.65680 1
O4_1 O 0.61610 0.47020 0.90050 1
O4_2 O 0.52980 0.14590 0.90050 1
O4_3 O 0.85410 0.38390 0.90050 1
H1_1 H 0.59200 0.53800 0.88500 1
H1_2 H 0.46200 0.05400 0.88500 1
H1_3 H 0.94600 0.40800 0.88500 1
H2_1 H 0.58200 0.43800 0.93900 1
H2_2 H 0.56200 0.14400 0.93900 1
H2_3 H 0.85600 0.41800 0.93900 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
Fe1 -0.92(8) 1.7(1) -4.3(1) mx,my,mz 4.86(6) ? ?
Fe2 0.2(1) -0.4(2) -2.3(2) mx,my,mz 2.4(1) ? ?

