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

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

_citation_journal_abbrev        "JOURNAL OF SOLID STATE CHEMISTRY"
_citation_journal_volume        128
_citation_page_first            109
_citation_page_last             114
_citation_article_id            ?
_citation_year                  ?
_citation_DOI                   10.1006/jssc.1996.7181

loop_
_citation_author_name
"P. Onnerud"
"Y. Andersson"
"R. Tellgren"
"P. Nordblad"

_atomic_positions_source_database_code_ICSD  150138
_atomic_positions_source_other               .

_transition_temperature     190
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4+ 3  3  special primary 1  .
mLD3  16 2  special primary 1  .

_exptl_crystal_magnetic_properties_details
;
NPD
Moment components with non-significant digits to yield the reported moment magnitudes
Helical moment magnitude perpendicular to the propagation vector: 4.11(4)
;

_active_magnetic_irreps_details
;
1k conical incommensurate magnetic structure
Two irreps involved one for k=(0,0,0) and another one for the incommensurate wave vector
k-aximal magnetic symmetry
Chiral structure. Equivalent domain related structure with opposite sense of rotation of the spins. 
The star of the irrep mLD3 has 4 pairs of (k,-k) vectors. Multi-k arrangements involving also the other (k,-k) pairs of the irrep star were not considered. 
;

_parent_space_group.name_H-M_alt  'P m -3 m'
_parent_space_group.IT_number             221
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.0972(4) 0.0972 0.0972


_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'

_space_group.magn_ssg_name  "R32'(0,0,g)t0"
_space_group.magn_point_group_name  "32'"
_space_group.magn_point_group_number  18.3.67
_cell_length_a                 3.88770
_cell_length_b                 3.88770
_cell_length_c                 3.88770
_cell_angle_alpha              90.00000
_cell_angle_beta               90.00000
_cell_angle_gamma              90.00000

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 x2,x3,x1,x4+2/3,+1
3 x3,x1,x2,x4+1/3,+1
4 -x2,-x1,-x3,-x4+1/3,-1
5 -x1,-x3,-x2,-x4,-1
6 -x3,-x2,-x1,-x4+2/3,-1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+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 0.50000 0.00000 0.50000 0.98100
Mn1_1 Mn 0.00000 0.00000 0.00000 0.94300


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 1.67 1.67 1.67 mx,mx,mx  2.9(1)

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Mn1_1 x 1 3.36 0.0        mxc1 0
Mn1_1 y 1 -1.68 2.91     -0.5*mxc1 0.86603*mxc1
Mn1_1 z 1 -1.68 -2.91    -0.5*mxc1 -0.86603*mxc1

