#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/04/2022

data_5yOhtAoR
_audit_creation_date            2022-11-04
_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                    "Cs1 Cr0.98 Al0.02 F4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        102
_citation_page_first            .
_citation_page_last             .
_citation_article_id            174440
_citation_year                  2020
_citation_DOI                   10.1103/PhysRevB.102.174440

loop_
_citation_author_name
"S. Hayashida"
"M. Hagihala"
"M. Avdeev"
"Y. Miura"
"H. Manaka"
"T. Masuda"

_temperature_position_structure         10
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     5
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mL2 3 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a determination at 10K
This is one of the two alternative models proposed in the paper. See #1.713 for the second one.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal symmetry
1-dim small irrep
The active irrep has 3 k-vectors. Multi-k arrangements that could also fit the available data were not considered.
;

_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'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 0 1/2]

_parent_space_group.child_transform_Pp_abc  '2a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'c,a+b,b;0,0,0'

_space_group_magn.number_BNS  46.247
_space_group_magn.name_BNS  "I_a m a 2"
_space_group_magn.point_group_name  "mm21'"
_space_group_magn.point_group_number  "7.2.21"
_cell_length_a                 19.13770
_cell_length_b                 9.56890
_cell_length_c                 7.70120
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              120.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,-2x+y,-z,+1 
3 x,y,-z+1/2,+1 
4 -x,-2x+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,z+1/2,+1 
3 x,y,z+1/2,-1 
4 x+1/2,y,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
Cr1_1 Cr 0.11163 0.00000 0.00000 0.98
Cr1_2 Cr 0.00000 0.22327 0.00000 0.98
Al1_1 Al 0.11163 0.00000 0.00000 0.02
Al1_2 Al 0.00000 0.22327 0.00000 0.02
Cs1_1 Cs 0.28602 0.00000 0.25000 1.
Cs1_2 Cs 0.00000 0.57203 0.25000 1.
F1_1 F 0.41604 0.00000 0.00000 1.
F1_2 F 0.00000 0.83208 0.00000 1.
F2_1 F 0.11045 0.00000 0.25000 1.
F2_2 F 0.00000 0.22089 0.25000 1.
F3_1 F 0.21901 0.16032 0.00000 1.
F3_2 F 0.91984 0.27769 0.00000 1.
F3_3 F 0.86116 0.56199 0.00000 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
Cr1_1 1.199 0.556 0.0 mx,my,0 1.04(7) 27.6 90
Cr1_2 0.0 1.04 0.0 0,my,0 1.04(7) 120 90

