#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 29/10/2020

data_5yOhtAoR
_audit_creation_date            2020-10-29
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Phys. Chem. Solids"
_citation_journal_volume        1117
_citation_page_first            1123
_citation_page_last             ?
_citation_article_id            ?
_citation_year                  1977
_citation_DOI                   10.1016/0022-3697(77)90037-3

loop_
_citation_author_name
"Z. Tomkowicz"
"A. Szytula"



_atomic_positions_source_database_code_ICSD  200255
_atomic_positions_source_other               .

_transition_temperature  960(10)
_experiment_temperature  300

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4-  1  1  .  primary  6  .

_exptl_crystal_magnetic_properties_details
;
NPD
See #0.459 for a more recent and rather different model of this phase, with the Fe moments directed along the b direction.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (8 possible)
1-dim irrep as primary
The MSG label in the parent Pbca setting is Pbc'a  (the label Pbca' assigned in the original article is not correct)
;

_parent_space_group.name_H-M_alt  'P b c a'
_parent_space_group.IT_number                       61
_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  'b,c,a;0,0,0'



_space_group_magn.number_BNS  61.435
_space_group_magn.name_BNS  "P b' c a"
_cell_length_a             5.60000
_cell_length_b             11.24900
_cell_length_c             15.91400
_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,y+1/2,-z+1/2,+1
3 x+1/2,y,-z+1/2,+1
4 -x+1/2,y+1/2,z,+1
5 -x+1/2,-y,z+1/2,-1
6 x+1/2,-y+1/2,-z,-1
7 -x,-y,-z,-1
8 x,-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
K1 K 0.76900 0.00400 0.07400
K2 K 0.81100 0.26000 0.18500
Fe1 Fe 0.24900 0.00800 0.18400
Fe2 Fe 0.28000 0.26100 0.06400
O1 O 0.58300 0.29100 0.02200
O2 O 0.16600 0.41000 0.09900
O3 O 0.28700 0.17100 0.15800
O4 O 0.08900 0.48100 0.28200

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 -3.81(3) 0.00000 0.00000 mx,my,mz  3.81
Fe2 3.81 0.00000 0.00000 mx,my,mz      3.81


