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


data_5yOhtAoR
_audit_creation_date            2018-10-02
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Phys. Rev. B"
_citation_journal_volume        96
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            214436
_citation_year                  2017
_citation_DOI                   10.1103/PhysRevB.96.214436

loop_
_citation_author_name
"P. Babkevich"
"L. Testa"
"K. Kimura"
"T. Kimura"
"G.S. Tucker"
"B. Roessli"
"H.M. Ronnow"




_atomic_positions_source_database_code_ICSD  239146
_atomic_positions_source_other               .

_transition_temperature  9.5
_experiment_temperature  1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mZ4  1  1  .  primary  3  .

_exptl_crystal_magnetic_properties_details
;
NPD and single crystal neutron polarimetry (SNP)
;

_active_magnetic_irreps_details
;
1k structure
k-maximal magnetic symmetry (6 possible)
1-dim irrep active
Table II of irreps in the original reference is inconsistent. Magnetic space group labels assigned in this table are also wrong.
The correct irrep and MSG associated with the spin arrangement which is proposed has been identified from the structure depicted in Figure 2 of the reference.
;

_parent_space_group.name_H-M_alt  'P 4 2_1 2'
_parent_space_group.IT_number                       90
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 1/2]

_parent_space_group.child_transform_Pp_abc  'a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'



_space_group_magn.number_BNS  94.132
_space_group_magn.name_BNS  "P_c 4_2 2_1 2"
_cell_length_a             9.60280
_cell_length_b             9.60280
_cell_length_c             14.24180
_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 -y+1/2,x+1/2,z+1/2,+1
3 y+1/2,-x+1/2,z+1/2,+1
4 x+1/2,-y+1/2,-z+1/2,+1
5 -x+1/2,y+1/2,-z+1/2,+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,y,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 0.00000
Cu1 Cu 0.26797 0.98806 0.20210
Ti1 Ti 0.00000 0.50000 0.01020
P1 P 0.28150 0.19210 0.36990
O1 O 0.34930 0.13510 0.27830
O2 O 0.12470 0.16210 0.36585
O3 O 0.33740 0.11160 0.45480
O4 O 0.00000 0.50000 0.39145
O5 O 0.31730 0.34730 0.37655

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Cu1 0.56(2) 0.03(1) -0.57(2) mx,my,mz
