#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/29/2021 

data_5yOhtAoR
_audit_creation_date            2021-09-29
_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                    "Cs Mn2 F6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Am. Chem. Soc."
_citation_journal_volume        143
_citation_page_first            11554
_citation_page_last             11567
_citation_article_id            .
_citation_year                  2021
_citation_DOI                   10.1021/jacs.1c04245

loop_
_citation_author_name
"V. V. Klepov"
"K. A. Pace"
"A. A. Berseneva"
"J. B. Felder"
"S. Calder"
"G. Morrison"
"Q. Zhang"
"M. J. Kirkham"
"D. S. Parker"
"H.-C. zur Loye"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    301
_temperature_cell_parameters            301

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               "."

_transition_temperature     10
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3+ 1 1 . primary 5 .
mGM1+ 1 1 . primary 4 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure including cell parameters and except magnetic atoms from a determination at 301K
FM along a in the parent space group
Above 10K and magnetic phase is observed below 10K  (see #0.727)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary
;

_parent_space_group.name_H-M_alt  'P n m a'
_parent_space_group.IT_number                       62
_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,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '-c,a,-b+c;0,0,0'

_space_group_magn.number_BNS  14.75
_space_group_magn.name_BNS  "P 2_1/c"
_space_group_magn.point_group_name  "2/m"
_space_group_magn.point_group_number  "5.1.12"
_cell_length_a                 7.3013
_cell_length_b                 7.7141
_cell_length_c                 10.1926
_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+1/2,-y+1/2,-z+1/2,+1 
3 -x,-y,-z,+1 
4 -x+1/2,y+1/2,z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,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
Mn1_1 Mn 0.00000 0.00000 0.50000 1
Mn1_2 Mn 0.50000 0.00000 0.00000 1
Mn2 Mn 0.28619 0.25000 0.73938 1
Cs1 Cs 0.99408 0.25000 0.12889 1
F1 F 0.93570 0.25000 0.45320 1
F2_1 F 0.63723 0.51890 0.15403 1
F2_2 F 0.86277 0.48110 0.65403 1
F3_1 F 0.28952 0.56702 0.08931 1
F3_2 F 0.21048 0.43298 0.58931 1
F4 F 0.04500 0.25000 0.83652 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
Mn1_1 0.037 3.4 0.012 mx,my,mz 3.401 ? ?
Mn1_2 0.426 3.483 0.312 mx,my,mz 3.523 ? ?
Mn2 -0.056 3.961 -1.166 mx,my,mz 4.13 ? ?

