#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 04/02/2026

data_5yOhtAoR
_audit_creation_date            2026-04-02
_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                    "U1 Nb6 Sn6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW MATERIALS"
_citation_journal_volume        9
_citation_page_first            .
_citation_page_last             .
_citation_article_id            084401
_citation_year                  2025
_citation_DOI                   10.1103/g26b-kkw7

loop_
_citation_author_name
"Z. W. Riedel"
"W. Simeth"
"C. S. Kengle"
"S. M. Thomas"
"J. D. Thompson"
"A. O. Scheie"
"F. Ronning"
"C. Lane"
"Jian-Xin Zhu"
"P. F. S. Rosa"
"E. D. Bauer"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     43
_experiment_temperature     1.6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mA2+ 1 1 . primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at room temperature
spin magnitude of U1 is not reported. Here the  mentionedsaturation value derived from macroscopic measurements is introduced.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
;

_parent_space_group.name_H-M_alt  'P 6/m m m'
_parent_space_group.IT_number                       191
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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


_space_group_magn.number_BNS  192.252
_space_group_magn.name_BNS  "P_c 6/m c c"
_space_group_magn.point_group_name  "6/mmm1'"
_space_group_magn.point_group_number  "27.2.101"
_cell_length_a                 5.75700
_cell_length_b                 5.75700
_cell_length_c                 19.01220
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              120.00

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,z,+1 
5 -x+y,-x,z,+1 
6 y,-x+y,z,+1 
7 x-y,-y,-z+1/2,+1 
8 y,x,-z+1/2,+1 
9 -x,-x+y,-z+1/2,+1 
10 x,x-y,-z+1/2,+1 
11 -x+y,y,-z+1/2,+1 
12 -y,-x,-z+1/2,+1 
13 -x,-y,-z,+1 
14 -x+y,-x,-z,+1 
15 y,-x+y,-z,+1 
16 x,y,-z,+1 
17 x-y,x,-z,+1 
18 -y,x-y,-z,+1 
19 -x+y,y,z+1/2,+1 
20 -y,-x,z+1/2,+1 
21 x,x-y,z+1/2,+1 
22 -x,-x+y,z+1/2,+1 
23 x-y,-y,z+1/2,+1 
24 y,x,z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y,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
U1A U 0.00000 0.00000 0.00000 0.927
U1B U 0.00000 0.00000 0.25000 0.073
Nb1 Nb 0.50000 0.00000 0.12422 1.
Sn1A Sn 0.00000 0.00000 0.16923 0.927
Sn1B Sn 0.00000 0.00000 0.07890 0.073
Sn2 Sn 0.33333 0.66667 0.25000 1.
Sn3 Sn 0.33333 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
U1A 0.0 0.0 2.6 0,0,mz 2.6 ? ?

