#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 17/04/2020

data_5yOhtAoR
_audit_creation_date            2020-04-17
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "JOURNAL OF CHEMICAL PHYSICS"
_citation_journal_volume        54
_citation_page_first            3504
_citation_page_last             3509
_citation_article_id            ?
_citation_year                  1971
_citation_DOI                   10.1063/1.1675373

loop_
_citation_author_name
"M. Atoji"



_atomic_positions_source_database_code_ICSD  74663
_atomic_positions_source_other               .

_transition_temperature  33(4)
_experiment_temperature  5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4  3  3  special  primary  3  .
mGM5  3  3  special  secondary? 3  yes

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at room temperature
Modelling through trial and error methods. Neither representation analysis or symmetry arguments were used. Probably not all possible spin arrangements were tested.
Tb moment: 8.84(18)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (5 possible)
Two 3-dim irreps along special directions are involved. Both yield the same MSG
A rather strange and specific combination of two different spin arrangements involving all Tb sites and corresponding to different irreps is required in order to yield half of the sites with moment zero.
Other alternative possible directions for the collinear arrangement of the moments are also mentioned as less probable.
;

_parent_space_group.name_H-M_alt  'I -4 3 d'
_parent_space_group.IT_number                       220
_parent_space_group.transform_Pp_abc  'a,b,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  'b+c,-b+c,a;0,0,3/4'



_space_group_magn.number_BNS  43.226
_space_group_magn.name_BNS  "F d' d 2'"
_cell_length_a             8.25260
_cell_length_b             8.25260
_cell_length_c             8.25260
_cell_angle_alpha          90.00
_cell_angle_beta           90.00
_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+1/4,z+1/4,y+1/4,+1
3 x,-y,-z+1/2,-1
4 x+1/4,-z+3/4,-y+1/4,-1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,y+1/2,z+1/2,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Tb1_1 Tb 0.05160 0.05160 0.05160
Tb1_2 Tb  0.44840 0.94840 0.55160
C1_1 C 0.29990 0.00000 0.25000
C1_2 C  0.20010 0.00000 0.75000
C1_3 C  0.25000 0.29990 0.00000
C1_4 C  0.00000 0.25000 0.29990

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Tb1_1 0.0 6.25 6.25 mx,my,mz
Tb1_2 0.0 0.0 0.0 mx,my,mz

