#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 18/02/2020

data_5yOhtAoR
_audit_creation_date            2020-02-18
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Journal of Magnetism and Magnetic Materials"
_citation_journal_volume        70
_citation_page_first            191
_citation_page_last             193
_citation_article_id            ?
_citation_year                  1987
_citation_DOI                   10.1016/0304-8853(87)90402-1

loop_
_citation_author_name
"J. Deportes"
"R. Lemaire"
"B. Ouladdiaf"
"E. Roudaut"
"F. Sayetat"




_atomic_positions_source_database_code_ICSD  643815
_atomic_positions_source_other               .

_transition_temperature  115
_experiment_temperature  5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mK6  4  2  special  primary  7  .
mGM2- 1  1   .    secondary  1  no
mGM3+ 1  1   .   secondary   1  no

_exptl_crystal_magnetic_properties_details
;
NPD
Room temperature postional structure
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (12 possible)
4-dim irrep primary along a special direction
Two degrees of freedom allowed for the Mn2 spin arrangement, corresponding to the k=0 harmonic have zero amplitudes.
;

_parent_space_group.name_H-M_alt  'P 6_3/m m c'
_parent_space_group.IT_number                       194
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/3 1/3 0]

_parent_space_group.child_transform_Pp_abc  '3a,3b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/3a-1/3b,1/3a+2/3b,c;8/9,7/9,1/4'



_space_group_magn.number_BNS  189.223
_space_group_magn.name_BNS  "P -6'2'm"
_cell_length_a             16.45500
_cell_length_b             16.45500
_cell_length_c             8.89600
_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 -y+2/3,x-y+2/3,z,+1
3 -x+y,-x+2/3,z,+1
4 -x+y,y,z,+1
5 -y+2/3,-x+2/3,z,+1
6 x,x-y+2/3,z,+1
7 -y+2/3,-x+2/3,-z+1/2,-1
8 x,x-y+2/3,-z+1/2,-1
9 -x+y,y,-z+1/2,-1
10 -x+y,-x+2/3,-z+1/2,-1
11 x,y,-z+1/2,-1
12 -y+2/3,x-y+2/3,-z+1/2,-1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/3,y+2/3,z,+1
3 x+2/3,y+1/3,z,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Th1_1 Th 0.11111 0.22222 0.06200
Th1_2 Th  0.22222 0.11111 0.56200
Th1_3 Th  0.22222 0.44444 0.56200
Mn1 Mn 0.00000 0.00000 0.00000
Mn2_1 Mn 0.27767 0.55534 0.25000
Mn2_2 Mn  0.44467 0.72233 0.25000
Mn2_3 Mn  0.72233 0.44467 0.75000
Mn2_4 Mn  0.55533 0.27767 0.75000

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Th1_1 0.00000 0.00000 0.00000 mx,0,0
Th1_2 0.00000 0.00000 0.00000 0,0,mz
Th1_3 0.00000 0.00000 0.00000 0,0,0
Mn1 0.00000 0.00000 0.00000 mx,0,0
Mn2_1 -1.6(1) 0.00000 0.00000 mx,0,0
Mn2_2 -1.6 0.00000 0.00000 mx,my,0
Mn2_3 1.6 0.00000 0.00000 mx,0,0
Mn2_4 1.6 0.00000 0.00000 mx,my,0

