#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 16/02/2021 


data_5yOhtAoR
_audit_creation_date            2021-02-16
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Journal of Alloys and Compounds"
_citation_journal_volume        607
_citation_page_first            104
_citation_page_last             109
_citation_article_id            .
_citation_year                  2014
_citation_DOI                   10.1016/j.jallcom.2014.04.049

loop_
_citation_author_name
"A. Gagor"
"P. Zajdel"
"D. Tobbens"

_atomic_positions_source_database_code_ICSD  191592
_atomic_positions_source_other               .

_transition_temperature  4.5
_experiment_temperature  2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mH2H3  4  2  special  primary  2  .
mA1+   1  1  .      secondary 1 no

_exptl_crystal_magnetic_properties_details
;
NPD
Above 220K, the system has P-3m symmetry
Not mentioned in the article, but probably the used NPD data is unsensitive to the absolute global orientation of spin configuration on the xy plane (the MSG does not depend on it), and the orientation described in the article is just an arbitrary choice.
A collinear model with 1/3 of the Fe sites having null moments that equally fits the data is also described in the supplementary material of the article. This alternative model is also associated with the same primary irrep mH2H3, but for a different direction within the 4-dim (physically irreducible) irrep. Its MSG is P_S-1 (a-b,a+2b,2c;0,1/2,1/2). 
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
4 dimensional irrep along a special direction as primary
The non-zero z moment component allowed by the MSG, which is zero in the model, corresponds to the secondary irrep mA1+ with wave vector (0 0 1/2). This component takes into account a possible induced secondary magnetic degree of freedom, which can become spontaneous through coupling with the primary order parameter and can be considered a third harmonic of the modulation.
The MSG is polar along c, while the paramagnetic phase is non-polar. This allows magnetically induced ferroelectricity along c (type II multiferroic).
;

_parent_space_group.name_H-M_alt  'P -3'
_parent_space_group.IT_number                       147
_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 1/2]

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



_space_group_magn.number_BNS  143.3
_space_group_magn.name_BNS  "P_c 3"
_cell_length_a             16.69380
_cell_length_b             16.69380
_cell_length_c             15.95920
_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,x-y+1/3,z,+1 
3 -x+y+2/3,-x,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 
4 x,y,z+1/2,-1 
5 x+1/3,y+2/3,z+1/2,-1 
6 x+2/3,y+1/3,z+1/2,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs1 Cs 0.00000 0.00000 0.25000
Fe1 Fe 0.00000 0.00000 0.00000
Mo1_1 Mo 0.11111 0.22222 0.10635
Mo1_2 Mo  0.22222 0.11111 0.89365
Mo1_3 Mo  0.22222 0.44444 0.89365
Mo1_4 Mo  0.22222 0.77778 0.89365
O1_1 O 0.11111 0.22222 0.21410
O1_2 O  0.22222 0.11111 0.78590
O1_3 O  0.22222 0.44444 0.78590
O1_4 O  0.22222 0.77778 0.78590
O2_1 O 0.07737 0.10787 0.07355
O2_2 O  0.89213 0.96950 0.07355
O2_3 O  0.03050 0.92263 0.07355
O2_4 O  0.92263 0.89213 0.92645
O2_5 O  0.10787 0.03050 0.92645
O2_6 O  0.96950 0.07737 0.92645

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
Fe1 4.630 2.315 0.00000 mx,my,mz  4.01(5)

