#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/01/2024 
# From a file submitted by V. Pomjakushin

data_5yOhtAoR
_audit_creation_date            2024-10-01
_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 Pt1 Al4 Ge2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        101
_citation_page_first            .
_citation_page_last             .
_citation_article_id            224421
_citation_year                  2020
_citation_DOI                   10.1103/PhysRevB.101.224421

loop_
_citation_author_name
"S. Shin"
"V. Pomjakushin"
"L. Keller"
"P.F.S. Rosa"
"U. Stuhr"
"C. Niedermayer"
"R. Sibille"
"S. Toth"
"J. Kim"
"H. Jang"
"S.-K. Son"
"H.-O. Lee"
"T. Shang"
"M. Medarde"
"E.D. Bauer"
"M. Kenzelmann"
"T. Park"

_temperature_position_structure         ?
_temperature_atom_positions             ?
_temperature_non-magn_atom_positions    ?
_temperature_cell_parameters            ?

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     2.3
_experiment_temperature     0.07

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mC2 6 1 general primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
In the published paper, MSSG was not used. The magnetic structure was described with the k-vector [1.39, 0, 0.09], corresponding to the C-point of the Brillouin Zone (BZ), and basis vectors were defined in the parent crystal metrics. The k-vector was adjusted to the standard ISODISTORT arm [-1.39, 1.39, 0.09] with the appropriate changes to the basis vectors (by 3+ 0,0,z). The structure was then converted to MSSG B2/m.1’(a,b,0)0ss, with the basis transformation {(-1/3,1/3,-2/3), (1/3,-1/3,-1/3), (-1,-1,0)}.
The basic unit cell in the standard setting of the MSSG used here is very different from the parent unit cell, with a very small monoclinic angle.
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
k-maximal magnetic symmetry
2-dim extended small irrep extended for (k,-k). The relevant irrep is 6-dim with 6 k-vectors in the irrep star.
;

_parent_space_group.name_H-M_alt  'R-3m'
_parent_space_group.IT_number             166
_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 0.86667 -0.95667 0.00000


_parent_space_group.child_transform_Pp_abc  '-1/3a+1/3b-2/3c,1/3a-1/3b-1/3c,-a-b;0,0,0'

_space_group.magn_ssg_name  "B2/m.1'(a,b,0)0ss"
_space_group.magn_point_group_name  "2/m.1'"
_space_group.magn_point_group_number  "5.2.13"
_cell_length_a     21.26216
_cell_length_b     10.83481
_cell_length_c     4.18243
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  19.39862
_cell_volume       320.01953

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+1/2,+1
3 -x1,-x2,-x3,-x4,+1
4 x1,x2,-x3,x4+1/2,+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,x3+1/2,x4,+1
4 x1+1/2,x2,x3+1/2,x4+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
Al1 Al -0.08065 -0.08065  0.00000  1.0000 
Al2 Al  0.30641  0.30641  0.00000  1.0000 
Ce1 Ce  0.00000  0.50000  0.50000  1.00000 
Ge1 Ge  0.22367  0.22367  0.00000  1.0000 
Pt1 Pt  0.00000  0.00000  0.00000  1.00000 


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 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 x 1 3.678 0.00000 Mxc1 0
Ce1 y 1 -3.871 0.00000 Myc1 0
Ce1 z 1 0.00000 0.00000 0 0

