#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 26/04/2021 

data_5yOhtAoR
_audit_creation_date            2021-04-26
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "EPL"
_citation_journal_volume        82
_citation_page_first            .
_citation_page_last             .
_citation_article_id            37006
_citation_year                  2008
_citation_DOI                   10.1209/0295-5075/82/37006

loop_
_citation_author_name
"M. Matsuda"
"J.-H. Chung"
"S. Park"
"T. J. Sato"
"K. Matsuno"
"H. Aruga Katori"
"H. Takagi"
"K. Kakurai"
"K. Kamazawa"
"Y. Tsunoda"
"I. Kagomiya"
"C. L. Henley"
"S.-H. Lee"

_atomic_positions_source_database_code_ICSD  69508
_atomic_positions_source_other               .

_temperature_position_structure         293
_temperature_atom_positions             .              
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_transition_temperature  11.4
_experiment_temperature  7

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mL3+  8  2  special  primary  3  .
mL3- 8  2  special  primary  1  .
mL1+  4  1   .       secondary 1  no

_exptl_crystal_magnetic_properties_details
;
NSD
Position structure used here from a determination at 293K in another work
Orientation of the spins on the plane (1,1,1) and relative orientation of Ni1_1 moments with respect to those of  Ni1_2 and Ni1_3, are undetermined. Here a direction of maximal symmetry is chosen.
An alternative model with the N1_1 moments along the (1,1,1), perpendicular to the moments of the other Ni atoms, can fit equally well the data (see #1.562)
A second phase between 12.1K and 11.4K, where the average N1_1 moment is zero exists (see #1.560).
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two small irreps as primary. One for the ordering of N1_2 and N1_3, and another one for the ordering of N1_1, which takes place at a lower temperature.
The relative sign of the moments on the N1_1 and the N1_2,N1_3 layers is domain dependent and therefore irrelevant. Both values are equivalent.
The primary irreps star has 4 k-vectors. Possible alternative multi-k structures, which could equally fit the data, are not mentioned.
A secondary irrep ordering is symmetry allowed, but not present.
;

_parent_space_group.name_H-M_alt  'F d -3 m'
_parent_space_group.IT_number                       227
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  '2a,2b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '3/4a+1/2b+3/4c,1/4a-1/4c,a+b+c;0,0,0'

_space_group_magn.number_BNS  8.35
_space_group_magn.name_BNS  "C_c m"
_cell_length_a             16.44600
_cell_length_b             16.44600
_cell_length_c             16.44600
_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,y,x,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y+1/4,z+3/4,+1 
3 x,y+1/2,z+1/2,+1 
4 x,y+3/4,z+1/4,+1 
5 x+1/4,y,z+3/4,+1 
6 x+1/4,y+1/4,z+1/2,+1 
7 x+1/4,y+1/2,z+1/4,+1 
8 x+1/4,y+3/4,z,+1 
9 x+1/2,y,z+1/2,+1 
10 x+1/2,y+1/4,z+1/4,+1 
11 x+1/2,y+1/2,z,+1 
12 x+1/2,y+3/4,z+3/4,+1 
13 x+3/4,y,z+1/4,+1 
14 x+3/4,y+1/4,z,+1 
15 x+3/4,y+1/2,z+3/4,+1 
16 x+3/4,y+3/4,z+1/2,+1 
17 x,y+3/4,z+3/4,-1 
18 x,y,z+1/2,-1 
19 x,y+1/4,z+1/4,-1 
20 x,y+1/2,z,-1 
21 x+1/4,y+3/4,z+1/2,-1 
22 x+1/4,y,z+1/4,-1 
23 x+1/4,y+1/4,z,-1 
24 x+1/4,y+1/2,z+3/4,-1 
25 x+1/2,y+3/4,z+1/4,-1 
26 x+1/2,y,z,-1 
27 x+1/2,y+1/4,z+3/4,-1 
28 x+1/2,y+1/2,z+1/2,-1 
29 x+3/4,y+3/4,z,-1 
30 x+3/4,y,z+3/4,-1 
31 x+3/4,y+1/4,z+1/2,-1 
32 x+3/4,y+1/2,z+1/4,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ge1_1 Ge 0.06250 0.06250 0.06250
Ge1_2 Ge  0.43750 0.18750 0.18750
Ni1_1 Ni 0.25000 0.25000 0.25000
Ni1_2 Ni  0.12500 0.37500 0.00000
Ni1_3 Ni  0.37500 0.00000 0.12500
O1_1 O 0.12520 0.12520 0.12520
O1_2 O  0.24980 0.99980 0.37520
O1_3 O  0.99980 0.37520 0.24980
O1_4 O  0.50020 0.25020 0.12480
O1_5 O  0.87480 0.87480 0.87480
O1_6 O  0.25020 0.12480 0.50020

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
Ni1_1 1.27 0.00000 -1.27 mx,0,-mx  1.8
Ni1_2 1.27 0.00000 -1.27 mx,my,mz  1.8
Ni1_3 1.27 0.00000 -1.27 mx,0,-mx  1.8

