#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 29/11/2020

data_5yOhtAoR
_audit_creation_date            2020-11-29
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "ChemistryOpen"
_citation_journal_volume        8
_citation_page_first            74
_citation_page_last             83
_citation_article_id            .
_citation_year                  2019
_citation_DOI                   10.1002/open.201800229

loop_
_citation_author_name
"R. Albrecht"
"J. Hunger"
"T. Block"
"R. Pottgen"
"A. Senyshyn"
"T. Doert"
"M. Ruck"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  ?
_experiment_temperature  4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+  1  1  .  primary  2  .

_exptl_crystal_magnetic_properties_details
;
NPD
H positions not determined
;

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

_parent_space_group.name_H-M_alt  'P -3 1 c'
_parent_space_group.IT_number                       163
_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  'a,b,c;0,0,0'



_space_group_magn.number_BNS  163.79
_space_group_magn.name_BNS  "P -3 1 c"
_cell_length_a             5.1714(1)
_cell_length_b             5.17140
_cell_length_c             13.885(2)
_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,x-y,-z+1/2,+1
5 -x+y,y,-z+1/2,+1
6 -y,-x,-z+1/2,+1
7 -x,-y,-z,+1
8 y,-x+y,-z,+1
9 x-y,x,-z,+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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1 Fe 0.33333 0.66667 0.00000 1.
Fe2 Fe 0.00000 0.00000 0.11800(8) 1.
K1 K 0.66667 0.33333 0.25000 1.
K2 K 0.33333 0.66667 0.25000 0.62(1)
O1 O 0.00000 0.00000 0.25000 1.
O2 O 0.005(1 0.3513(7) 0.0805(1) 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
Fe1 0.00000 0.00000 -4.18(4) 0,0,mz  4.18(4)
Fe2 0.00000 0.00000 3.97(4) 0,0,mz   3.97(4)

