#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 26/02/2021 

data_5yOhtAoR
_audit_creation_date            2021-02-26
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Phys. Chem. C"
_citation_journal_volume        123
_citation_page_first            1645
_citation_page_last             1652
_citation_article_id            .
_citation_year                  2019
_citation_DOI                   10.1021/acs.jpcc.8b11371

loop_
_citation_author_name
"X. Gui"
"S. Calder"
"H. Cao"
"T. Yu"
"W. Xie"

_atomic_positions_source_database_code_ICSD  235193
_atomic_positions_source_other               .

_transition_temperature  24
_experiment_temperature  1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+  1  1  .  primary  3  .

_exptl_crystal_magnetic_properties_details
;
NPD
Non-standard parent setting P2_1/n
Position structure from a determination at 299K
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary
The MSG assigned to the structure in the original reference is incorrect
A weak FM canting along an unspecified direction, beyond the resolution of the NPD experiment, is mentioned in the article. The MSG of the reported structure allows weak FM canting along b. 
;

_parent_space_group.name_H-M_alt  'P 2_1/n'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'a,b,-a+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  'a,b,-a+c;0,0,0'



_space_group_magn.number_BNS  14.75
_space_group_magn.name_BNS  "P 2_1/c"
_cell_length_a             7.84400
_cell_length_b             7.89600
_cell_length_c             11.36300
_cell_angle_alpha          90.00
_cell_angle_beta           90.350
_cell_angle_gamma          90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x+1/2,y+1/2,-z+1/2,+1 
3 -x,-y,-z,+1 
4 x+1/2,-y+1/2,z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Re1 Re 0.00000 0.00000 0.00000
I1 I 0.19915 0.28113 0.97889
I2 I 0.28009 0.79933 0.97209
I3 I 0.05271 0.99796 0.23758
K1 K 0.98450 0.45500 0.25106

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
Re1 2.2(1) 0.0 0.0 mx,my,mz  2.2(1)

