#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 04/03/2021 

data_5yOhtAoR
_audit_creation_date            2021-04-02
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        47
_citation_page_first            8672
_citation_page_last             8675
_citation_article_id            ?
_citation_year                  1993
_citation_DOI                   10.1103/PhysRevB.47.8672

loop_
_citation_author_name
"B. Shemirani"
"H. Lin"
"M. F. Collins"
"C. V. Stager"
"J. D. Garrett"
"W. J. L. Buyers"

_atomic_positions_source_database_code_ICSD  57468
_atomic_positions_source_other               .

_temperature_position_structure         12
_temperature_atom_positions             .              
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_transition_temperature     136
_experiment_temperature     120

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mLD4  2  1  general  primary  1  .

_exptl_crystal_magnetic_properties_details
;
NSPD
Position structure from a determination at 12K.
According to this work, below 108K the propagation vector becomes commensurate with kz=1. point M in the BZ (see entry #1.536).
The initial phase of the global modulation is arbitrary. Here it is fixed by the form chosen for the MSSG operations that transform k into -k. 
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a general direction as primary.
;

_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'

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.00000 0.00000 0.732

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'

_space_group.magn_ssg_name  "I4/mmm1'(0,0,g)00sss"
_space_group.magn_point_group_name  "4/mmm1'"
_space_group.magn_point_group_number  15.2.54
_cell_length_a                 4.20000
_cell_length_b                 4.20000
_cell_length_c                 10.23000
_cell_angle_alpha              90.00000
_cell_angle_beta               90.00000
_cell_angle_gamma              90.00000

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 x1,-x2,-x3,-x4+1/2,+1
3 -x1,x2,-x3,-x4+1/2,+1
4 -x1,-x2,x3,x4,+1
5 -x2,-x1,-x3,-x4+1/2,+1
6 -x2,x1,x3,x4,+1
7 x2,-x1,x3,x4,+1
8 x2,x1,-x3,-x4+1/2,+1
9 -x1,-x2,-x3,-x4,+1
10 -x1,x2,x3,x4+1/2,+1
11 x1,-x2,x3,x4+1/2,+1
12 x1,x2,-x3,-x4,+1
13 x2,x1,x3,x4+1/2,+1
14 x2,-x1,-x3,-x4,+1
15 -x2,x1,-x3,-x4,+1
16 -x2,-x1,x3,x4+1/2,+1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1
2 x1,x2,x3,x4+1/2,-1
3 x1+1/2,x2+1/2,x3+1/2,x4,+1
4 x1+1/2,x2+1/2,x3+1/2,x4+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
Pd1 Pd 0.00000 0.50000 0.25000 1
U1 U 0.00000 0.00000 0.00000 1
Si1 Si 0.00000 0.00000 0.383 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
U1 0.00000 0.00000 0.00000 0,0,0

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
U1 x 1 0.00000 0.00000 0 0
U1 y 1 0.00000 0.00000 0 0
U1 z 1 2.3(3) 0.00000 mzc1 0

