#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/07/2023

data_5yOhtAoR
_audit_creation_date            2023-02-07
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Ce1 Pd1 Al1"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        8
_citation_page_first            11213
_citation_page_last             11229
_citation_article_id            .
_citation_year                  1996
_citation_DOI                   10.1088/0953-8984/8/50/043

loop_
_citation_author_name
"A. Donni"
"G. Ehlers"
"H. Maletta"
"P. Fischer"
"H. Kitazawa"
"M. Zolliker"

_temperature_position_structure         7.5
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     2.7
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mU1 6 2 special primary 4 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 7.5K
The propagation vector is of type (1/2,0,g) with respect to the parent hexagonal basis. But here we use a supercentered orthogonal unit cell for the basic structure to get rid of the fractional component, and the modulation wave vector in this basis becomes (0,0,g) with a centering (1/2,1/2,0,1/2) in superspace.
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
k-maximal magnetic symmetry
2-dim small irrep as primary
The irrep star has 3 (k,-k) pairs of vectors. Possible multi-k modulations involving more than one these pairs, which could equally fit the data were not considered.
The MSSG (or the corresponding irrep) forbids any moment along c for Ce1_2, but it allows a moment component along the direction (2,1,0) in the basal plane of the hexagonal basis, just in quadrature with the mz modulation of Ce1_1. Not clear if this degree of freedom was tested. 
The magnetic modulation breaks the inversion of the structure, the MSSG being polar along the b direction of the hexagonal parent basis. Of course, two other domain-equivalent orientations of the spin arrangement according to the other two pairs of k-vectors of the irrep star are possible.
;

_parent_space_group.name_H-M_alt  "P -6 2 m"
_parent_space_group.IT_number             189
_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 0.00000 0.00000 0.350(1)

_parent_space_group.child_transform_Pp_abc  "2a+b,b,c;0,0,0"

_space_group.magn_ssg_name  "Xm2m.1'(0,0,g)000s"
_space_group.magn_point_group_name  "mm2.1'"
_space_group.magn_point_group_number  7.2.21
_cell_length_a                 12.46211
_cell_length_b                 7.19500
_cell_length_c                 4.24000
_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 -x1,x2,-x3,-x4,+1
3 -x1,x2,x3,x4,+1
4 x1,x2,-x3,-x4,+1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1
2 x1,x2,x3,x4+1/2,-1
3 x1+1/2,x2+1/2,x3,x4+1/2,+1
4 x1+1/2,x2+1/2,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
Ce1_1 Ce 0.28925 0.71075 0.00000 1
Ce1_2 Ce 0.00000 0.57850 0.00000 1
Pd1_1 Pd 0.00000 0.00000 0.00000 1
Pd2_1 Pd 0.16667 0.50000 0.50000 1
Al1_1 Al 0.11400 0.88600 0.50000 1
Al1_2 Al 0.00000 0.22800 0.50000 1


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
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Ce1_1 0.00000 0.00000 0.00000 0,0,0 0.0 ? ?
Ce1_2 0.00000 0.00000 0.00000 0,0,0 0.0 ? ?

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
Ce1_1 x 1 0.00000 0.00000 0 Mxs1
Ce1_1 y 1 0.00000 0.00000 0 Mys1
Ce1_1 z 1 1.58(2) 0.00000 Mzc1 0
Ce1_2 x 1 0.00000 0.00000 0 Mxs1
Ce1_2 y 1 0.00000 0.00000 0 0
Ce1_2 z 1 0.00000 0.00000 0 0


