#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/11/2020 22:59:41
# parent_50K.cif

data_5yOhtAoR
_audit_creation_date            2020-11-03
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        98
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            224405
_citation_year                  2018
_citation_DOI                   10.1103/PhysRevB.98.224405

loop_
_citation_author_name
"S. Hayashida"
"S. Asai"
"D. Kato"
"S. Hasegawa"
"M. Avdeev"
"H. Cao"
"T. Masuda"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  29
_experiment_temperature  3.7

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mT3  2  2  special  primary   4  .
mT2  1  1   .       secondary 3  no

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 50K
Coexistence with an incommensurate phase with k=(0 0 3/2+delta)
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep along a special direction as primary.
The direction of the spins on the basal plane is undetermined, and a direction has been arbitrarily chosen. This direction for the moments keeps a binary axis on the basal plane along b (not a*, contrary to what it is stated in the article). Symmetry related domains will be polar along the equivalent a and (a+b) directions.
From the 7 degrees of freedom of the moments within the MSG of the model, 3 correspond to a secondary irrep mT2, which is not present in the spin arrangement.
The primary irrep mT3 includes a spin basis function along c which is also not present. This, together with the assumption of collinearity and equal modulus of all Fe moments, despite being split, reduces the number of mT3 degrees of freedom from 4 to 2.
;

_parent_space_group.name_H-M_alt  'R 3 2'
_parent_space_group.IT_number                       155
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 3/2]

_parent_space_group.child_transform_Pp_abc  'a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '2/3a+1/3b+2/3c,b,c;0,0,1/4'



_space_group_magn.number_BNS  5.16
_space_group_magn.name_BNS  "C_c 2"
_cell_length_a             9.60230
_cell_length_b             9.60230
_cell_length_c             15.26260
_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+1/3,-x+y+2/3,-z+5/6,+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+1/3,+1
3 x+2/3,y+1/3,z+2/3,+1
4 x+1/3,y+2/3,z+5/6,-1
5 x+2/3,y+1/3,z+1/6,-1
6 x,y,z+1/2,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ce1 Ce 0.00000 0.00000 0.00000
Fe1_1 Fe 0.55250 0.00000 0.00000
Fe1_2 Fe  0.00000 0.55250 0.00000
O1_1 O 0.85660 0.00000 0.25000
O1_2 O  0.00000 0.85660 0.25000
O2_1 O 0.58920 0.00000 0.25000
O2_2 O  0.00000 0.58920 0.25000
O3_1 O 0.44990 0.14280 0.25965
O3_2 O  0.85720 0.30710 0.25965
O3_3 O  0.69290 0.55010 0.25965
B1 B 0.00000 0.00000 0.25000
B2_1 B 0.44730 0.00000 0.25000
B2_2 B  0.00000 0.44730 0.25000

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
Ce1 0.254 0.127 0.00000 2my,my,mz   0.22(3)
Fe1_1 4.82 2.41 0.00000 mx,my,mz    4.17(11)
Fe1_2 4.82 2.41 0.00000 2my,my,mz   4.17

