#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 21/05/2019


data_5yOhtAoR
_audit_creation_date            2019-05-21
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Phys. Rev. B"
_citation_journal_volume        97
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            144402
_citation_year                  2018
_citation_DOI                   10.1103/PhysRevB.97.144402

loop_
_citation_author_name
"J.D. Reim"
"E. Rosen"
"O. Zaharko"
"M. Mostovoy"
"J. Robert"
"M. Valldor"
"W. Schweika"




_atomic_positions_source_database_code_ICSD  239327
_atomic_positions_source_other               .

_transition_temperature  160
_experiment_temperature  80

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mK3  4  2  special  primary  8   .
mGM3 1  1   .       secondary 3 yes
mGM2 1  1   .       secondary 3 yes

_exptl_crystal_magnetic_properties_details
;
NSD
A model under the MSG P31m could also be fit to the data. This MSG is another epikernel of the same irrep mK3, for another special direction.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (6 possible)
A single 4-dim irrep active as primary, but restricted to a special direction.
Magnetic modes corresponding to the two possible secondary irreps (3rd order harmonics compatible with the MSG) are also present, with smaller amplitudes than the primary mK3 distortion.
;

_parent_space_group.name_H-M_alt  'P 6_3 m c'
_parent_space_group.IT_number                       186
_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]

_parent_space_group.child_transform_Pp_abc  '3a,3b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/3a-1/3b,1/3a+2/3b,c;8/9,7/9,0'



_space_group_magn.number_BNS  157.55
_space_group_magn.name_BNS  "P 3 1 m'"
_cell_length_a             19.20000
_cell_length_b             19.20000
_cell_length_c             10.35000
_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+2/3,x-y+2/3,z,+1
3 -x+y,-x+2/3,z,+1
4 -x+y,y,z,-1
5 -y+2/3,-x+2/3,z,-1
6 x,x-y+2/3,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
_atom_site_occupancy
Ca1_1 Ca  0.11111 0.22222 0.37030 1.
Ca1_2 Ca  0.22222 0.11111 0.87030 1.
Ca1_3 Ca  0.22222 0.44444 0.87030 1.
Ba1_1 Ba  0.11111 0.22222 0.00000 1.
Ba1_2 Ba  0.22222 0.11111 0.50000 1.
Ba1_3 Ba  0.22222 0.44444 0.50000 1.
Co1_1 Co  0.94306 0.05694 0.18060 0.7
Co1_2 Co  0.94306 0.88611 0.18060 0.7
Co1_3 Co  0.05694 0.94306 0.68060 0.7
Co1_4 Co  0.05694 0.11389 0.68060 0.7
Fe1_1 Fe  0.00000 0.00000 0.43500 0.872
Fe1_2 Fe  0.00000 0.00000 0.93500 0.872
O1_1 O  0.83488 0.16512 0.23750 1.
O1_2 O  0.16822 0.33644 0.23750 1.
O1_4 O  0.66977 0.83488 0.73750 1.
O1_5 O  0.16512 0.33024 0.73750 1.
O2_1 O  0.00000 0.00000 0.24730 1.
O2_2 O  0.00000 0.00000 0.74730 1.
O3_1 O  0.10407 0.03327 0.99660 0.5
O3_2 O  0.10407 0.36660 0.99660 0.5
O3_3 O  0.77073 0.03327 0.99660 0.5
O3_4 O  0.07080 0.10407 0.49660 0.5
O3_5 O  0.07080 0.43740 0.49660 0.5
O3_6 O  0.40413 0.43740 0.49660 0.5

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Co1_1 -1.58 -2.44 -0.46 mx,my,mz
Co1_2 -0.95 -1.90 1.45 mx,2mx,mz
Co1_3 -1.24 -2.48 0.42 mx,my,mz
Co1_4 -0.99 -1.98 -1.37 mx,2mx,mz
Fe1_1 1.575 3.15 0.0 mx,2mx,mz
Fe1_2 1.575 3.15 0.0 mx,2mx,mz

