#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 18/10/2019


data_5yOhtAoR
_audit_creation_date            2019-10-18
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        100
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            014405
_citation_year                  2019
_citation_DOI                   10.1103/PhysRevB.100.014405

loop_
_citation_author_name
"M. Skoulatos"
"F. Rucker"
"G.J. Nilsen"
"A. Bertin"
"E. Pomjakushina"
"J. Ollivier"
"A. Schneidewind"
"R. Georgii"
"O. Zaharko"
"L. Keller"
"C. Ruegg"
"C. Pfleiderer"
"B. Schmidt"
"N. Shannon"
"A. Kriele"
"A. Senyshyn"
"A. Smerald"



_atomic_positions_source_database_code_ICSD  407047
_atomic_positions_source_other               .

_transition_temperature  1
_experiment_temperature  0.1

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY1  2  2  special  primary  2  .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure used here from a icsd entry corresponding a room temperature experiment
Sample with substituted Cd isotope
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
The magnetic ordering breaks the centrosymmetry of the structure resulting in a polar structure along a.
If insulator, possible multiferroicity of type II, with magnetically induced electric polarization along a.
V parent site splits into two symmetry-independent sites. The model considers equal moments in both sites.
;

_parent_space_group.name_H-M_alt  'P b c a'
_parent_space_group.IT_number                       61
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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



_space_group_magn.number_BNS  33.150
_space_group_magn.name_BNS  "P_b n a 2_1"
_cell_length_a             8.83800
_cell_length_b             17.83000
_cell_length_c             19.37390
_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+1/4,-z,+1
3 x+1/2,y+1/2,-z+1/2,+1
4 x,-y+3/4,z+1/2,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x,y+1/2,z,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba1_1 Ba 0.18098 0.49093 0.41775
Ba1_2 Ba  0.31902 0.50907 0.91775
Cd1_1 Cd 0.17880 0.43883 0.09038
Cd1_2 Cd  0.32120 0.56117 0.59038
V1_1 V 0.00090 0.07255 0.22485
V1_2 V  0.49910 0.92745 0.72485
P1_1 P 0.25220 0.19660 0.24610
P1_2 P  0.24780 0.80340 0.74610
P2_1 P 0.44240 0.39515 0.52380
P2_2 P  0.05760 0.60485 0.02380
O1_1 O 0.08970 0.33455 0.44170
O1_2 O  0.41030 0.66545 0.94170
O2_1 O 0.14820 0.40175 0.29690
O2_2 O  0.35180 0.59825 0.79690
O3_1 O 0.30440 0.44335 0.54750
O3_2 O  0.19560 0.55665 0.04750
O4_1 O 0.01190 0.07065 0.30690
O4_2 O  0.48810 0.92935 0.80690
O5_1 O 0.40240 0.31265 0.54000
O5_2 O  0.09760 0.68735 0.04000
O6_1 O 0.35340 0.24215 0.19510
O6_2 O  0.14660 0.75785 0.69510
O7_1 O 0.45790 0.40290 0.44380
O7_2 O  0.04210 0.59710 0.94380
O8_1 O 0.15770 0.24695 0.29280
O8_2 O  0.34230 0.75305 0.79280
O9_1 O 0.15820 0.14715 0.19820
O9_2 O  0.34180 0.85285 0.69820

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
V1_1 0.34(3) 0.00000 0.00000 mx,my,mz
V1_2 0.34 0.00000 0.00000 mx,my,mz

