#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/04/2021 

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

_citation_journal_abbrev        "Solid State Communications"
_citation_journal_volume        97
_citation_page_first            923
_citation_page_last             929
_citation_article_id            ?
_citation_year                  1996
_citation_DOI                   10.1016/0038-1098(95)00818-7

loop_
_citation_author_name
"G. Andre"
"F. Bouree"
"A. Oles"
"W. Sikora"
"B. Penc"
"A. Szytula"
"Z. Tomkowicz"

_atomic_positions_source_database_code_ICSD  108866
_atomic_positions_source_other               .

_temperature_position_structure         293
_temperature_atom_positions             .              
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_transition_temperature  80
_experiment_temperature  1.4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mLD4(k1)  2  1  special  primary  1  .
mLD4(3k1)  2  1  special  secondary  1  yes

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure is not fully specified. It is taken here from a determination at 293K of another work.
Above 80K and up to 135K the propagation vector becomes incommensurate and varies with temperature keeping the c direction (see #1.1.115).
The structure was refined as a magnetic modulation fitting the first and third harmonic. 
The initial phase of the global modulation cannot be determined. Here it has been chosen to maximize the resulting MSG. This makes the model slightly  different from the one represented in the figure of the paper, where an arbitrary initial phase is used.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction as primary
A secondary irrep (3rd harmonic) is symmetry allowed and present in the modulation, making close to square-like.
;

_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'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 3/4]

_parent_space_group.child_transform_Pp_abc  'a,b,4c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;1/4,1/4,3/16'



_space_group_magn.number_BNS  130.432
_space_group_magn.name_BNS  "P_c 4/n c c"
_cell_length_a             4.20000
_cell_length_b             4.20000
_cell_length_c             40.92000
_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 -y,x,z,+1 
3 y,-x,z,+1 
4 x+1/2,-y+1/2,-z+7/8,+1 
5 -x+1/2,y+1/2,-z+7/8,+1 
6 -x,-y,z,+1 
7 y+1/2,x+1/2,-z+7/8,+1 
8 -y+1/2,-x+1/2,-z+7/8,+1 
9 -x+1/2,-y+1/2,-z+3/8,+1 
10 y+1/2,-x+1/2,-z+3/8,+1 
11 -y+1/2,x+1/2,-z+3/8,+1 
12 -x,y,z+1/2,+1 
13 x,-y,z+1/2,+1 
14 x+1/2,y+1/2,-z+3/8,+1 
15 -y,-x,z+1/2,+1 
16 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
U1_1 U 0.00000 0.00000 0.00000
U1_2 U 0.50000 0.50000 0.12500
Pd1_1 Pd 0.00000 0.50000 0.81250
Pd1_2 Pd 0.50000 0.00000 0.93750
Pd1_3 Pd 0.50000 0.00000 0.18750
Ge1_1 Ge 0.00000 0.00000 0.84575
Ge1_2 Ge 0.00000 0.00000 0.65425
Ge1_3 Ge 0.50000 0.50000 0.97075
Ge1_4 Ge 0.50000 0.50000 0.77925

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
U1_1 0.00000 0.00000 2.37 0,0,mz    2.37
U1_2 0.00000 0.00000 -2.23 0,0,mz   2.23

