#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/02/2021 

data_5yOhtAoR
_audit_creation_date            2021-02-11
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        103
_citation_page_first            .
_citation_page_last             .
_citation_article_id            024414
_citation_year                  2021
_citation_DOI                   10.1103/PhysRevB.103.024414

loop_
_citation_author_name
"S. Calder"
!A. V. Haglund"
"A. I. Kolesnikov"
"D. Mandrus"

_atomic_positions_source_database_code_ICSD  54140
_atomic_positions_source_other               .

_transition_temperature  74
_experiment_temperature  15

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2-GM3-  2  2  general  primary  2  .
mGM1-   1   1   .   secondary 1   .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure including cell parameters are not reported. Those of a measurement from 1981 at 4.2K are used here.
See #0.180 for a similar model of this magnetic structure at 4.2K, with a rather different Mn moment magnitude.
Direction of the Mn moments on the basal plane is undetermined and the MSG is the same for any direction. The direction (1,1,0) is chosen in the original reference.
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim (physically irreducible) irrep as primary
1-dim irrep as secondary irrep. The negligible but symmetry-allowed z component of the Mn moments corresponds to this secondary irrep, which can be induced through linear coupling with the primary order parameter associated with the magnetic ordering on the basal plane.
An erroneous irrep assignment in the original reference (a complex 1-dim irrep) is here corrected to the correct 2-dim physically irreducible irrep corresponding to the reported ordering on the ab plane.
Collinearity is symmetry-forced.
Non-zero linear magnetoelectric response is symmetry allowed.
;

_parent_space_group.name_H-M_alt  'R -3'
_parent_space_group.IT_number                       148
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

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



_space_group_magn.number_BNS  2.6
_space_group_magn.name_BNS  "P -1'"
_cell_length_a             6.38700
_cell_length_b             6.38700
_cell_length_c             19.99600
_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 -x,-y,-z,-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+2/3,+1 
3 x+2/3,y+1/3,z+1/3,+1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 Mn 0.00000 0.00000 0.16610
P1 P 0.00000 0.00000 0.44430
Se1_1 Se 0.33050 0.99840 0.08180
Se1_2 Se  0.00160 0.33210 0.08180
Se1_3 Se  0.66790 0.66950 0.08180

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
Mn1 3.83(3) 3.83 0.00000 mx,my,mz  3.83(3)

