#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 23/03/2020

data_5yOhtAoR
_audit_creation_date            2020-03-23
_audit_creation_method          "Bilbao Crystallographic Server"

citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        12
_citation_page_first            7089
_citation_page_last             7098
_citation_article_id            ?
_citation_year                  2000
_citation_DOI                   10.1088/0953-8984/12/31/310

loop_
_citation_author_name
"P. Fischer"
"T. Herrmannsdorfer"
"T. Bonelli"
"F. Fauth"
"L. Keller"
"E. Bauer"
"M. Giovannini"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  8
_experiment_temperature  2.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mSM2  4  1  general  primary  6  .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from data at 15K
;

_active_magnetic_irreps_details
;
1k magnetic structure
1-dim small irrep but 2-dim irrep as primary (k and -k included)
The spin arrangement corresponds to a general direction within the irrep, with the lowest possible symmetry for this irrep.
The spin arrangement breaks the inversion center symmetry of the paramagnetic phase (the MSg is polar along (1,1,0)).
The arrangement of the larger Nd moments corresponds to a special direction of the active irrep yielding a higher symmetry P_abam, and the spin arrangement of the Nd atoms with much weaker moments also follow the P_abam symmetry, but according to a domain-related configuration. Both arrangements of higher equivalent symmetries but different groups, when superposed reduce the global MSG to the lowest possible one for the active irrep. A model with both sets of atoms consistently following the same ymmetry (by switching the weaker moment arrangement to the domain-related one by inversion) does not seem to have been tested in the refinement.
;

_parent_space_group.name_H-M_alt  'P 4/m b m'
_parent_space_group.IT_number                       127
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/4 1/4 0]

_parent_space_group.child_transform_Pp_abc  '4a,4b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '-c,-1/4a+1/4b,1/2a+1/2b;1/16,-1/16,0'

_space_group_magn.number_BNS  26.73
_space_group_magn.name_BNS  "P_c m c 2_1"
_cell_length_a             30.87600
_cell_length_b             30.87600
_cell_length_c             3.86100
_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+3/8,x+1/8,-z,+1
3 x,y,-z,+1
4 y+3/8,x+1/8,z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/4,y+3/4,z,+1
3 x+1/2,y+1/2,z,+1
4 x+3/4,y+1/4,z,+1
5 x+1/4,y+1/4,z,-1
6 x+1/2,y,z,-1
7 x+3/4,y+3/4,z,-1
8 x,y+1/2,z,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nd1_1 Nd 0.04398 0.16898 0.50000
Nd1_2 Nd  0.95603 0.08102 0.50000
Nd1_3 Nd  0.08102 0.04398 0.50000
Nd1_4 Nd  0.04398 0.41897 0.50000
Nd1_5 Nd  0.95603 0.33103 0.50000
Nd1_6 Nd  0.08102 0.29397 0.50000
Pd1_1 Pd 0.09295 0.21795 0.00000
Pd1_2 Pd  0.90705 0.03205 0.00000
Pd1_3 Pd  0.03205 0.09295 0.00000
Pd1_4 Pd  0.09295 0.46795 0.00000
Pd1_5 Pd  0.90705 0.28205 0.00000
Pd1_6 Pd  0.03205 0.34295 0.00000
In1_1 In 0.00000 0.00000 0.00000
In1_2 In  0.12500 0.12500 0.00000

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Nd1_1 0.00000 0.00000 3.3(2) 0,0,mz
Nd1_2 0.00000 0.00000 3.3 0,0,mz
Nd1_3 0.00000 0.00000 -0.8(1) 0,0,mz
Nd1_4 0.00000 0.00000 3.3 0,0,mz
Nd1_5 0.00000 0.00000 3.3 0,0,mz
Nd1_6 0.00000 0.00000 0.8 0,0,mz

