#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/05/2021 

data_5yOhtAoR
_audit_creation_date            2021-05-11
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Phys. Chem. Solids"
_citation_journal_volume        10
_citation_page_first            35
_citation_page_last             43
_citation_article_id            .
_citation_year                  1959
_citation_DOI                   10.1016/0022-3697(59)90122-2

loop_
_citation_author_name
"G. Shirane"
"S. J. Pickart"
"R. Nathans"
"Y. Ishikawa"

_atomic_positions_source_database_code_ICSD  24790
_atomic_positions_source_other               .

_transition_temperature  68
_experiment_temperature  4.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mT1+  1  1  .  primary  1  .

_exptl_crystal_magnetic_properties_details
;
NPD
The position structure retrieved from the ICSD has been corrected to include the mixed Fe/Ti occupancies of the Fe and Ti sites.
Fe1 moment magnitude is not specified. Its moment component mz is given here an arbitrary value.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary
;

_parent_space_group.name_H-M_alt  'R -3'
_parent_space_group.IT_number                       148
_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  '-a,-b,c;0,0,0'

_space_group_magn.number_BNS  148.20
_space_group_magn.name_BNS  "R_I -3"
_cell_length_a             5.08690
_cell_length_b             5.08690
_cell_length_c             28.17060
_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,z,+1 
3 -x+y,-x,z,+1 
4 -x,-y,-z,+1 
5 y,-x+y,-z,+1 
6 x-y,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,+1 
3 x+2/3,y+1/3,z+2/3,+1 
4 x,y,z+1/2,-1 
5 x+1/3,y+2/3,z+5/6,-1 
6 x+2/3,y+1/3,z+1/6,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1 Fe 0.00000 0.00000 0.17900 0.95
Ti1 Ti 0.00000 0.00000 0.17900 0.05
Ti2 Ti 0.00000 0.00000 0.07100 0.95
Fe2 Fe 0.00000 0.00000 0.07100 0.05
O1 O 0.30500 0.01500 0.12500   1

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 0.00000 0.00000 1.00000 0,0,mz  ?
Fe2 0.00000 0.00000 0.00000 0,0,mz  ?

