#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 31/10/2020

data_5yOhtAoR
_audit_creation_date            2020-10-31
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        99
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            184416
_citation_year                  2019
_citation_DOI                   10.1103/PhysRevB.99.184416

loop_
_citation_author_name
"Q. Zhang"
"Z. Diao"
"H. Cao"
"A. Saleheen"
"R. Chapai"
"D. Gong"
"S. Stadler"
"R. Jin"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  60
_experiment_temperature  6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2- 1  1  .  primary  1  .
mX3+  2  1  .  primary  2  .

_exptl_crystal_magnetic_properties_details
;
NSD
Above 60K and up to 314K only Mn1 moments are ordered with propagation vector (0 0 0).
;

_active_magnetic_irreps_details
;
2k magnetic structure
Two irreps as primary. Mn1 moments order below 314K according to mGM2-, while Mn2 moments order below 60K according to mX3+
The star of the irrep mX3+ has two k-vectors. Apparently the possibility of a multi-k mX3+ ordering was not considered.
;

_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 [0 0 0]
k2 [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;1/4,0,0'



_space_group_magn.number_BNS  67.503
_space_group_magn.name_BNS  "C m' m a"
_cell_length_a             8.734
_cell_length_b             8.734
_cell_length_c             20.779
_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+1/2,-y,z,+1
3 y+1/4,x+3/4,z+1/2,+1
4 -y+1/4,-x+1/4,z+1/2,+1
5 -y+1/4,-x+1/4,-z+1/2,-1
6 y+1/4,x+3/4,-z+1/2,-1
7 -x+1/2,-y,-z,-1
8 x,y,-z,-1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/4,y+3/4,z+1/2,+1
3 x+1/2,y+1/2,z,+1
4 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
Ba1 Ba 0.00000 0.00000 0.41700
Mn1_1 Mn 0.00000 0.25000 0.25000
Mn1_2 Mn  0.00000 0.75000 0.25000
Mn2 Mn 0.00000 0.00000 0.00000
Sb1 Sb 0.00000 0.00000 0.16800
O1_1 O 0.00000 0.25000 0.00000
O1_2 O  0.00000 0.75000 0.00000

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_1 0.00000 0.00000 3.617(7) 0,0,mz  3.617(7)
Mn1_2 0.00000 0.00000 3.617(7) 0,0,mz  3.617(7)
Mn2 2.52 -2.52 0.00000 mx,-mx,0        3.56(4)


