#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 07/21/2024

data_5yOhtAoR
_audit_creation_date            2024-07-21
_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                    "Tm5 Pt2 In4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Acta Cryst B"
_citation_journal_volume        80
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            .
_citation_year                  2024
_citation_DOI                   10.1107/S2052520624004451

loop_
_citation_author_name
"A. Deptuch"
"S. Baran"
"L. Keller"
"A. R. Hayyub"
"A. Szytula"

_temperature_position_structure         120
_temperature_atom_positions             ?
_temperature_non-magn_atom_positions    ?
_temperature_cell_parameters            ?

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     3.8
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mT1 2 2 general primary 20 .


_exptl_crystal_magnetic_properties_details
;
NPD 
Positional structure from a determination at 120K
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep in a general direction
The active irreps can result in two alternative MSGs depending on the form of combining the irrep basis vectors. These are C_amc2_1 (36.178) and C_a2/m (12.64) (irrep epikernels). The structure was refined without taking into consideration this, and possible models with these higher symmetries were not checked, only introducing ad-hoc the assumption of equal moment magnitudes in some cases. As a consequence, the MSG of the resulting model (not identified in the reference) is the lowest possible for the active irrep (irrep kernel)
The Table 6 in the reference, where the model is presented in terms of amplitudes of the irrep basis vectors, is defective and inconsistent with the figure of the structure (according to the Table the moments of Tm3_1 and Tm3_2 would be along y). The figure has been assumed correct.
The other magnetic structures corresponding to other R5Pt2In4 compounds, which are reported in the same reference, are reported in a similar form and are not introduced in this database.  
;

_parent_space_group.name_H-M_alt  'P b a m'
_parent_space_group.IT_number                       55
_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 1/2]

_parent_space_group.child_transform_Pp_abc  'a,2b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'b,c,a;0,0,1/4'


_space_group_magn.number_BNS  8.36
_space_group_magn.name_BNS  "C_a m"
_space_group_magn.point_group_name  "m1'"
_space_group_magn.point_group_number  "4.2.10"
_cell_length_a                 17.85200
_cell_length_b                 15.82200
_cell_length_c                 7.14520
_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,y,-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+1/2,+1 
3 x,y,z+1/2,-1 
4 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
_atom_site_occupancy
Tm1_1 Tm 0.00000 0.00000 0.00000 1
Tm1_2 Tm 0.50000 0.25000 0.00000 1
Tm2_1 Tm 0.22040 0.12150 0.00000 1
Tm2_2 Tm 0.77960 0.87850 0.00000 1
Tm2_3 Tm 0.27960 0.37150 0.00000 1
Tm2_4 Tm 0.72040 0.12850 0.00000 1
Tm3_1 Tm 0.41800 0.06100 0.00000 1
Tm3_2 Tm 0.58200 0.93900 0.00000 1
Tm3_3 Tm 0.08200 0.31100 0.00000 1
Tm3_4 Tm 0.91800 0.18900 0.00000 1
Pt1_1 Pt 0.30570 0.01450 0.25000 1
Pt1_2 Pt 0.69430 0.98550 0.25000 1
Pt1_3 Pt 0.19430 0.26450 0.25000 1
Pt1_4 Pt 0.80570 0.23550 0.25000 1
In1_1 In 0.56800 0.09950 0.25000 1
In1_2 In 0.43200 0.90050 0.25000 1
In1_3 In 0.93200 0.34950 0.25000 1
In1_4 In 0.06800 0.15050 0.25000 1
In2_1 In 0.85000 0.03650 0.25000 1
In2_2 In 0.15000 0.96350 0.25000 1
In2_3 In 0.65000 0.28650 0.25000 1
In2_4 In 0.35000 0.21350 0.25000 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
Tm1_1 5.7 -2.6 0.0 mx,my,0 6.3 ? ?
Tm1_2 0.0 -6.3 0.0 mx,my,0 6.3 ? ?
Tm2_1 -5.7 2.6 0.0 mx,my,0 6.3 ? ?
Tm2_2 -5.7 -2.6 0.0 mx,my,0 6.3 ? ?
Tm2_3 4.8 -4.2 0.0 mx,my,0 6.4 ? ?
Tm2_4 4.8 -4.2 0.0 mx,my,0 6.4 ? ?
Tm3_1 -2.6 -4.8 0.0 mx,my,0 5.5 ? ?
Tm3_2 -2.6 4.8 0.0 mx,my,0 5.5 ? ?
Tm3_3 2.7 4.8 0.0 mx,my,0 5.5 ? ?
Tm3_4 2.7 4.8 0.0 mx,my,0 5.5 ? ?

