#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 22/10/2019

data_5yOhtAoR
_audit_creation_date            22/10/2019
_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  3
_experiment_temperature  ?

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mK1    2  1  special primary 4 .
mGM2-  1  1  .  primary  2  .

_exptl_crystal_magnetic_properties_details
;
NPD and NSD
Positional structure from a 150K measurement
Magnetic phase from 3K to 2.2K (no concrete temperature is specified in the original reference)
Moment values are not given in the original reference. Approximate values taken from the phase below 2.2K are used here.
;

_active_magnetic_irreps_details
;
1k magnetic structure
irrep mGM2- (k=0) is only associated with the Mn1 spin arrangement (already present in the previous phase between 85K and 3K).
irrep mK1 (k=(1/3 1/3 0)) is only associated with the Mn2 spin arrangement (which orders in this phase).
Although being symmetry-allowed, the mGM2- and the mK1 modes of Mn2 and Mn1, respectively, are absent.
The mGM2- irrep is physically primary as it corresponds to the ordering of the Mn1 atoms, already present in a previous phase, but it is compatible with the magnetic symmetry produced by the mK1 arrangement.
Table and Figure of the model in the original reference are not fully consistent. The model here corresponds to the figure.
;

_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,-1/3a+1/3b,c;0,0,0'


_space_group_magn.number_BNS  176.145
_space_group_magn.name_BNS  "P 6_3'/m"
_cell_length_a             15.5877
_cell_length_b             15.5877
_cell_length_c             22.4050
_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,x-y,z,+1
3 -x+y,-x,z,+1
4 -x+y,-x,-z+1/2,+1
5 x,y,-z+1/2,+1
6 -y,x-y,-z+1/2,+1
7 x-y,x,z+1/2,-1
8 -x,-y,z+1/2,-1
9 y,-x+y,z+1/2,-1
10 -x,-y,-z,-1
11 y,-x+y,-z,-1
12 x-y,x,-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,+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 K 0.11111 0.22222 0.65780
Mn1 Mn 0.11111 0.22222 0.00460
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 0.33333 0.08000
V1_3 V  0.00000 0.33333 0.58000
C1 C 0.11111 0.22222 0.25000
O1_1 O 0.10700 0.10327 0.05500
O1_2 O  0.10700 0.43660 0.05500
O1_3 O  0.89300 0.23007 0.55500
O2_1 O 0.00000 0.00000 0.15520
O2_2 O  0.00000 0.33333 0.15520
O2_3 O  0.00000 0.33333 0.65520
O3_1 O 0.02273 0.20850 0.25000
O3_2 O  0.02273 0.54183 0.25000
O3_3 O  0.97727 0.12483 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 0.0000 0.0000 5.0 mx,my,mz
Mn2_1 0.0000 0.0000 -3.7 0,0,mz
Mn2_2 0.0000 0.0000 1.85 0,0,mz
Mn2_3 0.0000 0.0000 -1.85 0,0,mz

