#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 28/03/2021 

data_5yOhtAoR
_audit_creation_date            2021-03-28
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Chem. Phys."
_citation_journal_volume        46
_citation_page_first            1891
_citation_page_last             ?
_citation_article_id            ?
_citation_year                  1967
_citation_DOI                   10.1063/1.1840950

loop_
_citation_author_name
"M. Atoji"

_atomic_positions_source_database_code_ICSD  17026
_atomic_positions_source_other              .

_transition_temperature  26(2)
_experiment_temperature  5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mSM4(k1) 4  1  special  primary  1  .
mSM4(3k1) 4  1  special secondary 1 no

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
4-dim irrep along a special direction with only one pair of (k,-k) vectors as primary
The irrep star has two pairs of (k,-k) vectors. Alternative possible 2k structures involving the two pairs of k-vectors of the irrep star were not considered.
A secondary irrep (third harmonic) is symmetry allowed, but is not present, due to the relation introduced in the model between the mz moments of Ho1_1 and H1_2: -1/sqr(2), which are independent within the MSG.
;

_parent_space_group.name_H-M_alt  'I 4/m m m'
_parent_space_group.IT_number                       139
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [3/4 0 0]

_parent_space_group.child_transform_Pp_abc  '4a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,c,-b;1/2,0,0'



_space_group_magn.number_BNS  51.298
_space_group_magn.name_BNS  "P_a m m a"
_cell_length_a             14.532
_cell_length_b             3.633(2)
_cell_length_c             6.132(2)
_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+1/2,-y,-z,+1 
3 -x,-y,z,+1 
4 -x+1/2,y,-z,+1 
5 -x,-y,-z,+1 
6 -x+1/2,y,z,+1 
7 x,y,-z,+1 
8 x+1/2,-y,z,+1 

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ho1_1 Ho 0.00000 0.00000 0.00000
Ho1_2 Ho  0.12500 0.50000 0.50000
Ho1_3 Ho  0.25000 0.00000 0.00000
C1_1 C 0.00000 0.00000 0.3957(7)
C1_2 C  0.12500 0.50000 0.8957
C1_3 C  0.25000 0.00000 0.3957

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
Ho1_1 0.00000 0.00000 9.75(5) 0,0,mz    9.75(5)
Ho1_2 0.00000 0.00000 -6.89 0,0,mz      6.89
Ho1_3 0.00000 0.00000 0.00000 0,0,0     0.0

