#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/26/2022

data_5yOhtAoR
_audit_creation_date            2022-10-26
_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                    "Ho1 In1 Cu4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW RESEARCH"
_citation_journal_volume        2
_citation_page_first            .
_citation_page_last             .
_citation_article_id            013183
_citation_year                  2020
_citation_DOI                   10.1103/PhysRevResearch.2.013183

loop_
_citation_author_name
"O. Stockert"
"J.-U. Hoffmann"
"M. Muhlbauer"
"A. Senyshyn"
"M. M. Koza"
"A. A. Tsirlin"
"F. M. Wolf"
"S. Bachus"
"P. Gegenwart"
"R. Movshovich"
"S. Bobev"
"V. Fritsch"

_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     0.76
_experiment_temperature     0.065

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mW3 6 1 special primary 1 .
mW4 6 1 special primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a determination at 120K
The propagation vector (1,1/2,0) considered in the paper is equivalent to (0,-1/2,-1). Therefore we take here the standard one (0,1/2,1).
See #1.699 for a similar compound with the same propagation vector, but with the moments along b, instead of c, which makes that only one irrep is active (see below).
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two extended (k,-k) small irreps along a special direction are involved as primary. 
The null moment on one of the split Ho sites requires a very particular combination of the two basis modes corresponding to the two different primary irreps involved. This makes this structure rather dubious.
;

_parent_space_group.name_H-M_alt  'F -4 3 m'
_parent_space_group.IT_number                       216
_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]

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

_space_group_magn.number_BNS  24.56
_space_group_magn.name_BNS  "I_c 2_1c2_1c2_1"
_space_group_magn.point_group_name  "2221'"
_space_group_magn.point_group_number  "6.2.18"
_cell_length_a                 7.17810
_cell_length_b                 14.35620
_cell_length_c                 7.17810
_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+1/2,-z,+1 
3 -x,-y,z,+1 
4 -x+1/2,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+1/2,y+1/2,z+1/2,+1 
3 x,y+1/2,z,-1 
4 x+1/2,y,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
Cu1_1 Cu 0.62456 0.31228 0.62456 1
Cu1_2 Cu 0.62457 0.56228 0.12457 1
Ho1_1 Ho 0.00000 0.00000 0.00000 1
Ho1_2 Ho 0.00000 0.25000 0.50000 1
In1 In 0.25000 0.12500 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
Ho1_1 0.0 0.0 4.57(6) 0,0,mz 4.57(6) ? ?
Ho1_2 0.0 0.0 0.0 mx,0,0 0.0 ? ?

