#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 19/03/2021 

data_5yOhtAoR
_audit_creation_date            2021-03-19
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "JOURNAL OF SOLID STATE CHEMISTRY"
_citation_journal_volume        4
_citation_page_first            131
_citation_page_last             137
_citation_article_id            .
_citation_year                  1972
_citation_DOI                   10.1016/0022-4596(72)90141-7

loop_
_citation_author_name
"A. N. Christensen"
"G. Ollivier"

_atomic_positions_source_database_code_ICSD  10332
_atomic_positions_source_other               .

_temperature_position_structure         293K
_temperature_atom_positions             .              
_temperature_non-magn_atom_positions    .

_transition_temperature  2.3
_experiment_temperature  1.8

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mK3  2  1  special  primary  1  .
mGM4+ 1  1   .      secondary 1  yes

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a measurement at 293K
Scarce data. Aparently not all possible models were checked.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction as primary
A k=0 component (third harmonic) according to irrep mGM4+ is allowed by the MSG, and it is present in the model. This secondary contribution is necessary in order to have the same moment magnitude in the two symmetry independent Co sites, as assumed in the model.
;

_parent_space_group.name_H-M_alt  'P 6_3/m m c'
_parent_space_group.IT_number                       194
_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  '2a+b,-a+b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'



_space_group_magn.number_BNS  193.259
_space_group_magn.name_BNS  "P 6_3'/m' c m'"
_cell_length_a             9.86230
_cell_length_b             9.86230
_cell_length_c             4.80600
_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,-x+y,-z+1/2,+1 
5 x-y,-y,-z+1/2,+1 
6 y,x,-z+1/2,+1 
7 -x,-y,-z,+1 
8 y,-x+y,-z,+1 
9 x-y,x,-z,+1 
10 x,x-y,z+1/2,+1 
11 -x+y,y,z+1/2,+1 
12 -y,-x,z+1/2,+1 
13 x-y,x,z+1/2,-1 
14 -x,-y,z+1/2,-1 
15 y,-x+y,z+1/2,-1 
16 -y,-x,-z,-1 
17 x,x-y,-z,-1 
18 -x+y,y,-z,-1 
19 -x+y,-x,-z+1/2,-1 
20 x,y,-z+1/2,-1 
21 -y,x-y,-z+1/2,-1 
22 y,x,z,-1 
23 -x,-x+y,z,-1 
24 x-y,-y,z,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1_1 Mn 0.00000 0.00000 0.00000
Mn1_2 Mn 0.33333 0.66666 0.00000
Ba1 Ba 0.33333 0.33333 0.75000
O1_1 O 0.14499 0.14499 0.25000
O1_2 O 0.47833 0.81167 0.25000

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 3.0(3) 0,0,mz 3.0(3)
Mn1_2 0.00000 0.00000 -3.0 0,0,mz   3.0

