#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/09/2022

data_5yOhtAoR
_audit_creation_date            2022-11-09
_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                    "Au70 Si17 Tb13"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        32
_citation_page_first            .
_citation_page_last             .
_citation_article_id            415802
_citation_year                  2020
_citation_DOI                   10.1088/1361-648X/ab997d

loop_
_citation_author_name
"T. Hiroto"
"T. J Sato"
"H. Cao"
"T. Hawai"
"T. Yokoo"
"S. Itoh"
"R. Tamura"

_temperature_position_structure         15
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     11.6(1)
_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 5 .
mGM1+ 1 1 . secondary 1 no

_exptl_crystal_magnetic_properties_details
;
NSD
Positional structure from a determination at 15K
FM along the direction (1,1,1) or equivalent domain-related directions
IThe moment magnitude of all Tb atoms is stated in the paper text to be equal with value 6.9 muB, but the moment magnitudes for the two MSG independent Tb sites result to be different, when calculated according to the listed irrep basis vectors (BVs) and the corresponding reported refined amplitudes. The model given here has been built assuming that the irrep BVs and their listed refined amplitudes are correct. 
See #1.412 for a similar compound with a very different model for its magnetic structure.
;

_active_magnetic_irreps_details
;
1k magnetic
3-dim irrep als primary
1-dim irrep as secondary
;

_parent_space_group.name_H-M_alt  'I m -3'
_parent_space_group.IT_number                       204
_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  'a-c,-a+b,1/2a+1/2b+1/2c;0,0,0'

_space_group_magn.number_BNS  148.17
_space_group_magn.name_BNS  "R -3"
_space_group_magn.point_group_name  "-3"
_space_group_magn.point_group_number  "17.1.62"
_cell_length_a                 14.72600
_cell_length_b                 14.72600
_cell_length_c                 14.72600
_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 z,x,y,+1 
3 y,z,x,+1 
4 -x,-y,-z,+1 
5 -z,-x,-y,+1 
6 -y,-z,-x,+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
_atom_site_occupancy
Au1_1 Au 0.10700 0.33800 0.20400 1.
Au1_2 Au 0.89300 0.66200 0.20400 1.
Au1_3 Au 0.89300 0.33800 0.79600 1.
Au1_4 Au 0.10700 0.66200 0.79600 1.
Au2_1 Au 0.00000 0.40100 0.35500 1.
Au2_2 Au 0.00000 0.59900 0.35500 1.
Au3 Au 0.40600 0.00000 0.00000 1.
Au4_1 Au 0.15100 0.15100 0.15100 1.
Au4_2 Au 0.84900 0.84900 0.15100 1.
Au6_1 Au 0.00000 0.23900 0.08300 0.63
Au6_2 Au 0.00000 0.76100 0.08300 0.63
Si6_1 Si 0.00000 0.23900 0.08300 0.37
Si6_2 Si 0.00000 0.76100 0.08300 0.37
Au7 Au 0.20000 0.00000 0.50000 0.19
Si7 Si 0.20000 0.00000 0.50000 0.81
Au8_1 Au 0.00000 0.09300 0.05400 0.11
Au8_2 Au 0.00000 0.90700 0.05400 0.11
Si8_1 Si 0.00000 0.09300 0.05400 0.23
Si8_2 Si 0.00000 0.90700 0.05400 0.23
Si9_1 Si 0.25000 0.25000 0.25000 1.
Si9_2 Si 0.75000 0.75000 0.25000 1.
Tb1_1 Tb 0.00000 0.18700 0.30600 1.
Tb1_2 Tb 0.00000 0.81300 0.30600 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
Tb1_1 0.84 6.48 -2.19 mx,my,mz 6.9 ? ?
Tb1_2 0.84 6.86 3.07 mx,my,mz 7.6 ? ?

