#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 23/10/2019


data_5yOhtAoR
_audit_creation_date            2019-10-23
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW X"
_citation_journal_volume        9
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            011038
_citation_year                  2019
_citation_DOI                   10.1103/PhysRevX.9.011038

loop_
_citation_author_name
"V.O. Garlea"
"L.D. Sanjeewa"
"M.A. McGuire"
"C.D. Batista"
"A.M. Samarakoon"
"D. Graf"
"B. Winn"
"F. Ye"
"C. Hoffmann"
"J.W. Kolis"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  2.2
_experiment_temperature  1.7

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mK1    2  1  special primary 4 .
mK4K6  4  2  special primary 8 .
mGM2-  1  1  .  primary  2  .
mK3K5  4  2  special secondary 4 no
mK2    2  1  special secondary 2 no
mGM2+  1  1   .    secondary 1  no
mGM4+GM6+ 2 2 general secondary 4  no
mGM4-GM6- 2 2 general secondary 2  no


_exptl_crystal_magnetic_properties_details
;
NPD and NSD
Positional structure from a 150K measurement
Magnetic phase below 2.2K. Above this temperature two other magnetic phases are reported
This phase results from a reorientation of some of the Mn2 spins, which involves an additional third irrep.
Table and Figure of the model in the original reference are not fully consistent. The model here corresponds to the figure.
;

_active_magnetic_irreps_details
;
1k magnetic structure
three irreps involved
irrep mGM2- (k=0) is only associated with the Mn1 spin arrangement (already present in the first magnetic phase between 85K and 3K).
The mGM2- irrep is physically primary as it corresponds to the ordering of the Mn1 atoms, already present in the first magnetic phase, but it is compatible with the magnetic symmetry produced by the other two primary irreps: mK1 and mK4K6.
irrep mK1 (k=(1/3 1/3 0)) is only present in the Mn2 spin arrangement (which orders in the previous phase below 3K).
The third irrep (physically irreducible) mK4K6 activated in this phase involves only the Mn2 atoms.
Additional degrees of freedom corresponding to secondary irreps are also absent.
The total number of spin degrees of freedom allowed by the MSG is 27. The reported model only requires two parameters.
;

_parent_space_group.name_H-M_alt  'P 6_3/m'
_parent_space_group.IT_number                       176
_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]
k2 [0 0 0]

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



_space_group_magn.number_BNS  4.9
_space_group_magn.name_BNS  "P 2_1'"
_cell_length_a             15.58770
_cell_length_b             15.58770
_cell_length_c             22.40500
_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+1/2,-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
K1_1 K 0.11111 0.22222 0.65780
K1_2 K  0.22222 0.11111 0.15780
K1_3 K  0.22222 0.11111 0.34220
K1_4 K  0.11111 0.22222 0.84220
K1_5 K  0.11111 0.88889 0.65780
K1_6 K  0.22222 0.77778 0.34220
Mn1_1 Mn 0.11111 0.22222 0.00460
Mn1_2 Mn  0.22222 0.11111 0.50460
Mn1_3 Mn  0.22222 0.11111 0.99540
Mn1_4 Mn  0.11111 0.22222 0.49540
Mn1_5 Mn  0.11111 0.88889 0.00460
Mn1_6 Mn  0.22222 0.77778 0.99540
Mn2_1 Mn 0.00000 0.00000 0.25000
Mn2_2 Mn  0.00000 0.33333 0.25000
Mn2_3 Mn  0.00000 0.33333 0.75000
V1_1 V 0.00000 0.00000 0.08000
V1_2 V  0.00000 0.00000 0.92000
V1_3 V  0.00000 0.33333 0.08000
V1_4 V  0.00000 0.33333 0.58000
V1_5 V  0.00000 0.33333 0.92000
V1_6 V  0.00000 0.33333 0.42000
C1_1 C 0.11111 0.22222 0.25000
C1_2 C  0.22222 0.11111 0.75000
C1_3 C  0.11111 0.88889 0.25000
O1_1 O 0.10700 0.10327 0.05500
O1_2 O  0.89673 0.00373 0.05500
O1_3 O  0.99627 0.89300 0.05500
O1_4 O  0.89300 0.89673 0.94500
O1_5 O  0.10327 0.99627 0.94500
O1_6 O  0.00373 0.10700 0.94500
O1_7 O  0.10700 0.43660 0.05500
O1_8 O  0.89673 0.33707 0.05500
O1_9 O  0.99627 0.22633 0.05500
O1_10 O  0.89300 0.23007 0.55500
O1_11 O  0.10327 0.32960 0.55500
O1_12 O  0.00373 0.44033 0.55500
O1_13 O  0.89300 0.23007 0.94500
O1_14 O  0.10327 0.32960 0.94500
O1_15 O  0.00373 0.44033 0.94500
O1_16 O  0.10700 0.43660 0.44500
O1_17 O  0.89673 0.33707 0.44500
O1_18 O  0.99627 0.22633 0.44500
O2_1 O 0.00000 0.00000 0.15520
O2_2 O  0.00000 0.00000 0.84480
O2_3 O  0.00000 0.33333 0.15520
O2_4 O  0.00000 0.33333 0.65520
O2_5 O  0.00000 0.33333 0.84480
O2_6 O  0.00000 0.33333 0.34480
O3_1 O 0.02273 0.20850 0.25000
O3_2 O  0.79150 0.81423 0.25000
O3_3 O  0.18577 0.97727 0.25000
O3_4 O  0.02273 0.54183 0.25000
O3_5 O  0.79150 0.14757 0.25000
O3_6 O  0.18577 0.31060 0.25000
O3_7 O  0.97727 0.12483 0.75000
O3_8 O  0.20850 0.51910 0.75000
O3_9 O  0.81423 0.35607 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
Mn1_1 0.00000 0.00000 5.00000 mx,my,mz
Mn1_2 0.00000 0.00000 -5.00000 mx,my,mz
Mn1_3 0.00000 0.00000 -5.00000 mx,my,mz
Mn1_4 0.00000 0.00000 5.00000 mx,my,mz
Mn1_5 0.00000 0.00000 5.00000 mx,my,mz
Mn1_6 0.00000 0.00000 -5.00000 mx,my,mz
Mn2_1 0.00000 0.00000 -3.70000 mx,my,mz
Mn2_2 1.85000 -1.85000 1.85000 mx,my,mz
Mn2_3 -1.85000 1.85000 -1.85000 mx,my,mz

