#\#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 Cr0.94 Fe0.04 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     4.5
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mA2 1 1 . primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a determination at 10K
Magnetic moment is an average for the Cr/Fe site. Here, because of the format used, this moment is assigned to both the Cr and Fe atoms separately. 
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep along a special direction as primary irrep
1-dim irrep allowed as secondary
;

_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 [0 0 0]

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

_space_group_magn.number_BNS  190.232
_space_group_magn.name_BNS  "P_c -6 2 c"
_cell_length_a             9.56402
_cell_length_b             9.56402
_cell_length_c             7.71664
_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 -y,x-y,z,+1 
3 -x+y,-x,z,+1 
4 x-y,-y,-z,+1 
5 y,x,-z,+1 
6 -x,-x+y,-z,+1 
7 -x+y,-x,-z+1/2,+1 
8 x,y,-z+1/2,+1 
9 -y,x-y,-z+1/2,+1 
10 -x,-x+y,z+1/2,+1 
11 x-y,-y,z+1/2,+1 
12 y,x,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,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
Cr1 Cr 0.22456 0.00000 0.00000 0.94
Fe1 Fe 0.22456 0.00000 0.00000 0.06
Cs1 Cs 0.57202 0.00000 0.25000 1.
F1 F 0.83226 0.00000 0.00000 1.
F2 F 0.22024 0.00000 0.25000 1.
F3 F 0.43914 0.16142 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 1.66(1) 0.00000 0.00000 mx,0,0 1.66(1) ? ?
Fe1 1.66(1) 0.00000 0.00000 mx,0,0 1.66(1) ? ?

