#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/18/2022

data_5yOhtAoR
_audit_creation_date            2022-09-18
_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                    "K1 Fe1 P2 O6 F2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Chem. Mater"
_citation_journal_volume        34
_citation_page_first            7982
_citation_page_last             7994
_citation_article_id            .
_citation_year                  2022
_citation_DOI                   10.1021/acs.chemmater.2c01916

loop_
_citation_author_name
"S. Siebeneichler"
"K. V. Dorn"
"A. Ovchinnikov"
"W. Papawassiliou"
"I. da Silva"
"V. Smetana"
"A. J. Pell"
"A.-V. Mudring"

_temperature_position_structure         295
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     3.6
_experiment_temperature     1.91

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mP2P3 4 2 special primary 2 .
mDT1(3k1) 2 1 general secondary 2 no
mP2P3(5k1) 4 2 special secondary 2 no

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a measurement at 295K
The agnetic structure is described in a unit cell (a-b,a+2b,4c) with respect to the parent paramagnetic phase, as described in the article, and with an origin shift (8/3,1/3,-1/2).
Moment magnitude is estimated from a figure of the paper.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
A physically irreducible 4-dim irrep along a special direction as primary
Secondary irreps (3rd and 5th harmonics) are symmetry allowed but not present in the magnetic ordering. 
The magnetic ordering breaks the inversion center. The structure is polar along c. If insulator, magnetically induced electric polarization along c is possible (multiferroic of type II). 
;

_parent_space_group.name_H-M_alt  'P -3'
_parent_space_group.IT_number                       147
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/3 1/3 1/4]

_parent_space_group.child_transform_Pp_abc  'a-b,a+2b,4c;8/3,1/3,-1/2'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'

_space_group_magn.number_BNS  143.3
_space_group_magn.name_BNS  "P_c 3"
_space_group_magn.point_group_name  "31'"
_space_group_magn.point_group_number  "16.2.61"
_cell_length_a                 8.85770
_cell_length_b                 8.85770
_cell_length_c                 28.69200
_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 

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
K1_1 K 0.33333 0.00000 0.25000 1
K1_2 K 0.33333 0.00000 0.50000 1
Fe1_1 Fe 0.33333 0.00000 0.12500 1
Fe1_2 Fe 0.33333 0.00000 0.37500 1
P1_1 P 0.33333 0.33333 0.17710 1
P1_2 P 0.66666 0.33333 0.07290 1
P1_3 P 0.33333 0.33333 0.42710 1
P1_4 P 0.66666 0.33333 0.32290 1
P1_5 P 0.33333 0.66666 0.07290 1
P1_6 P 0.33333 0.66666 0.32290 1
P1_7 P 0.00000 0.00000 0.07290 1
P1_8 P 0.00000 0.00000 0.32290 1
F1_1 F 0.33333 0.33333 0.23258 1
F1_2 F 0.66666 0.33333 0.01743 1
F1_3 F 0.33333 0.33333 0.48257 1
F1_4 F 0.66666 0.33333 0.26742 1
F1_5 F 0.33333 0.66666 0.01743 1
F1_6 F 0.33333 0.66666 0.26742 1
F1_7 F 0.00000 0.00000 0.01743 1
F1_8 F 0.00000 0.00000 0.26742 1
O1_1 O 0.15666 0.29067 0.16962 1
O1_2 O 0.04266 0.53266 0.16962 1
O1_3 O 0.80067 0.17667 0.16962 1
O1_4 O 0.51000 0.70933 0.08037 1
O1_5 O 0.62400 0.46734 0.08037 1
O1_6 O 0.86599 0.82333 0.08037 1
O1_7 O 0.15666 0.29067 0.41963 1
O1_8 O 0.04266 0.53266 0.41963 1
O1_9 O 0.80067 0.17667 0.41963 1
O1_10 O 0.51000 0.70933 0.33038 1
O1_11 O 0.62400 0.46734 0.33038 1
O1_12 O 0.86599 0.82333 0.33038 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
Fe1_1 2 0.0 0.0 mx,my,mz 2 ? ?
Fe1_2 1.1547 2.3094 0.0 mx,my,mz 2 ? ?

