#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 19/03/2021 

data_5yOhtAoR
_audit_creation_date            2021-03-19
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "JOURNAL OF SOLID STATE CHEMISTRY"
_citation_journal_volume        35
_citation_page_first            367
_citation_page_last             375
_citation_article_id            .
_citation_year                  1980
_citation_DOI                   10.1016/0022-4596(80)90534-4

loop_
_citation_author_name
"H. W. Zandbergen"

_atomic_positions_source_database_code_ICSD  15952
_atomic_positions_source_other               .

_transition_temperature  11.1(3)
_experiment_temperature  1.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mK3  2  1  special  primary  1  .
mK5  4  2  special  primary  1  .
mGM4+ 1 1  .  secondary 1  yes
mGM6+ 2 2  special secondary 1 no
mK6  4 2   special secondary 1  no

_exptl_crystal_magnetic_properties_details
;
NSD
The plane of the spin rotation includes the c axis but its relative orientation with respect to the propagation vector is undetermined. The chosen orientation (along a) is one that maximizes the symmetry of the system (see #1.0.34 for an equivalent domain-related orientation in a similar structure).
Polar along c. 
Weak FM to be expected along the (1,2,0) direction in this model, and along symmetry equivalent directions in the twin-domain related configurations.
The structure at 4.2K within the same phase is also reported (see #1.0.37)
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two irreps as primary, i.e. two order parameters in the sense of Landau theory
Many secondary irreps allowed. A component according to one of them (mGM4+, k=0) has a small non-zero value. It would be zero if the angle of the Mn1_2 moment with respect to the z-direction were 60 degrees (mx=my=Sqr(3)*mz) instead of the reported 50 degrees, while keeping the same moment magnitude as Mn1_1.
;

_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]
k2 [0 0 0]

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



_space_group_magn.number_BNS  36.174
_space_group_magn.name_BNS  "C m' c 2_1'"
_cell_length_a             24.33300
_cell_length_b             24.33300
_cell_length_c             6.87100
_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+1/2,+1 
3 -x,-y,z+1/2,-1 
4 -x+y,y,z,-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
Mn1_1 Mn 0.00000 0.00000 0.00000
Mn1_2 Mn  0.00000 0.33333 0.00000
Cs1_1 Cs 0.11111 0.22222 0.75000
Cs1_2 Cs  0.22222 0.11111 0.25000
I1_1 I 0.05510 0.11020 0.25000
I1_2 I  0.88980 0.94490 0.25000
I1_3 I  0.05510 0.44353 0.25000
I1_4 I  0.88980 0.27823 0.25000
I1_5 I  0.05510 0.27823 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
Mn1_1 0.00000 0.00000 3.60(5) mx,2mx,mz  3.60(5)
Mn1_2 2.76 0.00000 -2.31 mx,my,mz        3.60

  