#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 04/06/2022

data_5yOhtAoR
_audit_creation_date            2022-03-23
_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                    "Tb14 Ag51"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Acta Cryst. B"
_citation_journal_volume        78
_citation_page_first            172
_citation_page_last             178
_citation_article_id            .
_citation_year                  2022
_citation_DOI                   10.1107/S205252062200124X

loop_
_citation_author_name
"V. Pomjakushin"
"J. M. Perez-Mato"
"P. Fischer"
"L. Keller"
"W. Sikora"


_temperature_position_structure         ?
_temperature_atom_positions             30
_temperature_non-magn_atom_positions    ?
_temperature_cell_parameters            1.5

_atomic_positions_source_database_code_ICSD   246436
_atomic_positions_source_other               .

_transition_temperature     27.5(5)
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mK4K6 4 2 special primary 18 .
mGM2+ 1 1 . secondary 4 yes
mGM1- 1 1 . secondary 5 yes

_exptl_crystal_magnetic_properties_details
;
NPD
Refinement was done using spherical coordinates for the Tb magnetic moments with the magnetic moment modulus of all Tb sites constrained to be equal
The absolute orientation of the spin arrangement on the ab plane is undetermined and the orientation of one of the symmetry independent moment was fixed to an arbitrary value
Tb moment modulus: 8.48(2)
Tb moment components at some sites are given with non-significant digits in order to be consistent with the refined moment modulus, common for all sites.
Positional structure (except lattice parameters) from a measurement at 30K in the paramagnetic phase.
;

_active_magnetic_irreps_details
;
1k magnetic structure
4-dim irrep (physically irreducible) along a special direction as primary
Secondary irrep modes with k=0 (third harmonic) are allowed and are present with an important weight in the spin arrangement.
;

_parent_space_group.name_H-M_alt  'P 6/m'
_parent_space_group.IT_number                       175
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/3 1/3 0]
k2 [0 0 0]

_parent_space_group.child_transform_Pp_abc  'a-b,a+2b,c;1/3,-1/3,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'


_space_group_magn.number_BNS  174.135
_space_group_magn.name_BNS  "P -6'"
_space_group_magn.point_group_name  "-6'"
_space_group_magn.point_group_number  "22.3.81"
_cell_length_a                 21.77944
_cell_length_b                 21.77944
_cell_length_c                 9.25767
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              120.000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x+y,-x,z,+1 
3 -y,x-y,z,+1 
4 -x+y,-x,-z,-1 
5 -y,x-y,-z,-1 
6 x,y,-z,-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
_atom_site_occupancy
Tb1a_1 Tb 0.20453 -0.06757 0.50000 1
Tb1a_2 Tb 0.53787 0.59910 0.50000 1
Tb1a_3 Tb 0.87120 0.26577 0.50000 1
Tb1b_1 Tb 0.79547 0.40090 0.50000 1
Tb1b_2 Tb 0.12880 0.06757 0.50000 1
Tb1b_3 Tb 0.46213 0.73423 0.50000 1
Tb2a_1 Tb 0.16813 0.61233 0.00000 1
Tb2a_2 Tb 0.50147 0.27900 0.00000 1
Tb2a_3 Tb 0.83480 -0.05433 0.00000 1
Tb2b_1 Tb 0.83187 0.72100 0.00000 1
Tb2b_2 Tb 0.16520 0.38767 0.00000 1
Tb2b_3 Tb 0.49853 0.05433 0.00000 1
Tb3a Tb 0.00000 0.66667 0.31040 1
Ag1_1 Ag 0.62843 0.11403 0.23610 1
Ag1_2 Ag 0.55263 0.84773 0.23610 1
Ag1_3 Ag 0.81893 0.03823 0.23610 1
Ag1_4 Ag 0.70490 0.88597 0.23610 1
Ag1_5 Ag 0.78070 0.15227 0.23610 1
Ag1_6 Ag 0.51440 0.96177 0.23610 1
Ag2_1 Ag 0.57963 0.20363 0.15220 1
Ag2_2 Ag 0.46303 0.70933 0.15220 1
Ag2_3 Ag 0.95733 0.08703 0.15220 1
Ag2_4 Ag 0.75370 0.79637 0.15220 1
Ag2_5 Ag 0.87030 0.29067 0.15220 1
Ag2_6 Ag 0.37600 0.91297 0.15220 1
Ag3_1 Ag 0.92513 0.18093 0.33090 1
Ag3_2 Ag 0.48573 0.07753 0.33090 1
Ag3_3 Ag 0.58913 0.74153 0.33090 1
Ag3_4 Ag 0.40820 0.81907 0.33090 1
Ag3_5 Ag 0.84760 0.92247 0.33090 1
Ag3_6 Ag 0.74420 0.25847 0.33090 1
Ag4_1 Ag 0.80560 0.09887 0.50000 1
Ag4_2 Ag 0.56780 0.04007 0.50000 1
Ag4_3 Ag 0.62660 0.86107 0.50000 1
Ag4_4 Ag 0.52773 0.90113 0.50000 1
Ag4_5 Ag 0.76553 0.95993 0.50000 1
Ag4_6 Ag 0.70673 0.13893 0.50000 1
Ag5_1 Ag 0.29130 0.37357 0.00000 1
Ag5_2 Ag 0.29310 0.25107 0.00000 1
Ag5_3 Ag 0.41560 0.37537 0.00000 1
Ag5_4 Ag 0.04203 0.62643 0.00000 1
Ag5_5 Ag 0.04023 0.74893 0.00000 1
Ag5_6 Ag 0.91773 0.62463 0.00000 1
Ag6_1 Ag 0.66667 0.33333 0.29940 1
Ag6_2 Ag 0.33333 0.66667 0.29940 1
Ag6_3 Ag 0.00000 0.00000 0.29940 1
Ag6_4 Ag 0.66667 0.66667 0.29940 1
Ag7_1 Ag 0.66667 0.33333 0.00000 1
Ag7_2 Ag 0.33333 0.66667 0.00000 1
Ag7_3 Ag 0.00000 0.00000 0.00000 1
Ag7_4 Ag 0.66667 0.66667 0.00000 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
Tb1a_1 4.895 -4.895 0.0 mx,my,0  8.48(2) 330      90        
Tb1a_2 -4.47 5.31  0.0  mx,my,0  8.48(2) 147(2)   90
Tb1a_3 -9.79 -5.05 0.0  mx,my,0  8.48(2) 211(3)   90
Tb1b_1 -1.63 7.55  0.0 	mx,my,0  8.48(2) 130(3)   90
Tb1b_2 -2.30 -9.39 0.0	mx,my,0  8.48(2) 286(3)   90
Tb1b_3  4.67 -5.12 0.0 	mx,my,0  8.48(2) 329(3)   90
Tb2a_1 -3.38 -9.65 0.0 	mx,my,0	 8.48(2) 280(3)   90
Tb2a_2  5.00  9.79 0.0 	mx,my,0	 8.48(2)  89(3)   90
Tb2a_3 -5.56 -9.76 0.0 	mx,my,0  8.48(2) 265(3)   90
Tb2b_1 -9.54 -6.70 0.0 	mx,my,0  8.48(2) 223(3)   90
Tb2b_2 -9.58 -6.55 0.0	mx,my,0  8.48(2) 222(2)   90
Tb2b_3  9.49  6.84 0.0 	mx,my,0  8.48(2)  44(3)   90
Tb3a    5.64  9.42 2.13	mx,my,mz 8.48(2)  84(2)   75(2)

