#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/18/2023

data_5yOhtAoR
_audit_creation_date            2023-02-18
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Ho1 Sb1 Te1"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        61
_citation_page_first            11399
_citation_page_last             11409
_citation_article_id            .
_citation_year                  2022
_citation_DOI                   10.1021/acs.inorgchem.2c01711

loop_
_citation_author_name
"I. Plokhikh"
"V. Pomjakushin"
"D. J. Gawryluk"
"O. Zaharko"
"E. Pomjakushina"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     3
_experiment_temperature     2.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mW1W3 8 4 special primary 2 .


_exptl_crystal_magnetic_properties_details
;
NPD
Structure observed above 1.7K and below 3K. At the temperature of this model (2.5K) it coexists with a phase with k=(1/2,0,0), which is the stable one below 1.7K 
The structure is described in the standard setting of its MSSG, transformation (2a,b,-a+2c;000) from the tetragonal parent basis.
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim small irrep along a special direction
The irrep has two k-vectors in its star. Possible 2k-structures with the two k-vectors of the irrep star were not considered.
;

_parent_space_group.name_H-M_alt  'P 4/n m m'
_parent_space_group.IT_number                       129
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 0 1/4]

_parent_space_group.child_transform_Pp_abc  '2a,b,-a+2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'


_space_group_magn.number_BNS  11.55
_space_group_magn.name_BNS  "P_a 2_1/m"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  5.2.13
_cell_length_a                 8.43764(5)
_cell_length_b                 4.21882(3)
_cell_length_c                 18.7343
_cell_angle_alpha              90
_cell_angle_beta               103.0091
_cell_angle_gamma              90

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,y+1/2,-z,+1 
3 -x,-y,-z,+1 
4 x,-y+1/2,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
_atom_site_occupancy
Ho1_1 Ho 0.1811 0.25 0.1122 1
Ho1_2 Ho 0.4311 0.25 0.6122 1
Sb1_1 Sb 0.75 0.25 0.75 1
Sb1_2 Sb 0 0.25 0.25 1
Te2_1 Te 0.09445 0.25 -0.0611 1
Te2_2 Te 0.34445 0.25 0.4389 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
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Ho1_1 0.0 4.985(8) 0.0 0,my,0 4.985(8) ? ?
Ho1_2 0.0 4.985(8) 0.0 0,my,0 4.985(8) ? ?

