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


data_5yOhtAoR
_audit_creation_date            2018-09-27
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Phys. Rev. B"
_citation_journal_volume        97
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            140405(R)
_citation_year                  2018
_citation_DOI                   10.1103/PhysRevB.97.140405

loop_
_citation_author_name
"S. Hayashida"
"O. Zaharko"
"N. Kurita"
"H. Tanaka"
"M. Hagihala"
"M. Soda"
"S. Itoh"
"Y. Uwatoko"
"T. Masuda"




_atomic_positions_source_database_code_ICSD  300249
_atomic_positions_source_other               .

_transition_temperature  4.7
_experiment_temperature  1.6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mK6  4  2  special  primary  1  .


_exptl_crystal_magnetic_properties_details
;
NSD
pressure induced transition
experiment pressure 2 GPa
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
4-dim irrep active along special direction.
Not clear in the article if the experiment is capable of distinguishing this spin arrangement from others with lower symmetry corresponding to an arbitrary direction within the active irrep space, or from other distinct special directions for the same irrep with different symmetries (the irrep identified as active in the article can result in 14 different possible magnetic space groups, depending on how the spin basis functions are combined!). Here only the structure corresponding to the model depicted in a figure of the article is considered.
;

_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 [1/3 1/3 0]

_parent_space_group.child_transform_Pp_abc  '3a,3b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '2/3a+1/3b,-1/3a+1/3b,c;8/9,7/9,1/4'



_space_group_magn.number_BNS  189.223
_space_group_magn.name_BNS  "P -6' 2' m"
_cell_length_a             21.73800
_cell_length_b             21.73800
_cell_length_c             6.04000
_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 -y+2/3,x-y+2/3,z,+1
3 -x+y,-x+2/3,z,+1
4 -y+2/3,-x+2/3,z,+1
5 x,x-y+2/3,z,+1
6 -x+y,y,z,+1
7 x,x-y+2/3,-z+1/2,-1
8 -x+y,y,-z+1/2,-1
9 -y+2/3,-x+2/3,-z+1/2,-1
10 -x+y,-x+2/3,-z+1/2,-1
11 x,y,-z+1/2,-1
12 -y+2/3,x-y+2/3,-z+1/2,-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 x+2/3,y+1/3,z,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1_1 Cl 0.05251 0.10502 0.25000
Cl1_2 Cl  0.89497 0.94749 0.25000
Cl1_3 Cl  0.94749 0.89497 0.75000
Cl1_4 Cl  0.10503 0.05251 0.75000
Fe1 Fe 0.00000 0.00000 0.00000
Cs1_1 Cs 0.11111 0.22222 0.75000
Cs1_2 Cs  0.22222 0.11111 0.25000
Cs1_3 Cs  0.22222 0.44444 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
Fe1 3.16(5) 0.00000 0.00000 mx,0,0
