#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/05/2020

data_5yOhtAoR
_audit_creation_date            2020-05-12
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW MATERIALS"
_citation_journal_volume        3
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            044411
_citation_year                  2019
_citation_DOI                   10.1103/PhysRevMaterials.3.044411

loop_
_citation_author_name
"A. Virtue"
"X. Zhou"
"B. Wilfong"
"J.W. Lynn"
"K. Taddei"
"P. Zavalij"
"L. Wang"
"E.E. Rodriguez"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  160
_experiment_temperature  3.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX1+ 2  1  .  primary  1  .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 110K
Moment modulus at Mn site: 0.462(9)
This is one of two possible models that equally fit the data. The other one is a 2k non-collinear model with tetragonal symmetry (see #2.44). A third alternative non-collinear model presented as a distinct structure of lower symmetry and equally compatible with the data, is in fact a domain-related arrangement equivalent to the 2k tetragonal structure (#2.44).
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
The primary irrep has two k-vectors. Only one of them (with 1-dim small irrep) is involved. The active irrep is the same as in the alternate 2k non-collinear model, where both k-vectors of the irrep star are involved with equal weight.
;

_parent_space_group.name_H-M_alt  'I 4/m m m'
_parent_space_group.IT_number                       139
_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 0]

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



_space_group_magn.number_BNS  65.490
_space_group_magn.name_BNS  "C_A m m m"
_cell_length_a             7.88840
_cell_length_b             7.88840
_cell_length_c             13.23900
_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 -x,-y,z,+1
3 y,x,-z,+1
4 -y,-x,-z,+1
5 -x,-y,-z,+1
6 x,y,-z,+1
7 -y,-x,z,+1
8 y,x,z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/4,y+1/4,z+1/2,+1
3 x+1/2,y+1/2,z,+1
4 x+3/4,y+3/4,z+1/2,+1
5 x,y+1/2,z,-1
6 x+1/4,y+3/4,z+1/2,-1
7 x+1/2,y,z,-1
8 x+3/4,y+1/4,z+1/2,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn1 Mn 0.00000 0.25000 0.25000 0.5
Cu1 Cu 0.00000 0.25000 0.25000 0.5
K1 K 0.00000 0.00000 0.50000 1.
S1 S 0.00000 0.00000 0.85607 1.

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 0.327 -0.327 0.00000 mx,-mx,0

