#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/03/2021 

data_5yOhtAoR
_audit_creation_date            2021-03-01
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Solid State Communications"
_citation_journal_volume        78
_citation_page_first            767
_citation_page_last             772
_citation_article_id            .
_citation_year                  1991
_citation_DOI                   10.1016/0038-1098(91)90861-O

loop_
_citation_author_name
"D. Rodic"
"P.-J. Ahlzen"
"Y. Andersson"
"R. Tellgren"
“F.Bouree-Vigneron”

_atomic_positions_source_database_code_ICSD  54369
_atomic_positions_source_other               .

_transition_temperature  200(2)
_experiment_temperature  10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM3+  1  1  .  primary  1  .
mM5+  2  2  special  primary  1  .

_exptl_crystal_magnetic_properties_details
;
NPD
Probably the data is unsensitive to the direction of the moment component on the ab plane and the x direction has been chosen arbitrarily.
Moment components given here with non-significant digits to yield the reported moment magnitude and canting angle (10 degrees)
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two irreps involved as primary, i.e. two order parameters are present in the magnetic ordering. One for the magnetic ordering along z and another one for the ordering on the basal plane.
The small x component of the moments, according to a second irrep mM5+, breaks further the symmetry of the system, which would tetragonal with only the mM3+ ordering of the z moment components.
;

_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 [1 1 1]

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



_space_group_magn.number_BNS  14.83
_space_group_magn.name_BNS  "P_A 2_1/c"
_cell_length_a             3.88060
_cell_length_b             3.88060
_cell_length_c             15.54500
_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+1/2,-z+1/2,+1 
3 -x,-y,-z,+1 
4 x+1/2,-y+1/2,z+1/2,+1 

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd1_1 Pd 0.00000 0.50000 0.00000 0.958
Pd1_2 Pd  0.50000 0.00000 0.00000 0.958
Pd2 Pd 0.00000 0.50000 0.25000 0.958
Mn1 Mn 0.00000 0.00000 0.11800 0.876
Pd3 Pd 0.00000 0.00000 0.62760 0.958

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 0.90 0.00000 5.12 mx,0,mz 5.2(1)

