#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 18/03/2018 23:13:02
# icsd_30524.cif

data_5yOhtAoR
_audit_creation_date            2018-03-18
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Journal of Magnetism and Magnetic Materials"
_citation_journal_volume        94
_citation_page_first            331
_citation_page_last             336
_citation_article_id            ?
_citation_year                  1991
_citation_DOI                   10.1016/0304-8853(91)90094-Q

loop_
_citation_author_name
"P. Lacorre"
"J. Pannetier"
"G. Ferey"




_atomic_positions_source_database_code_ICSD  30524
_atomic_positions_source_other               .

_transition_temperature  148
_experiment_temperature  5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM5 2  2  special  primary  20  .

_exptl_crystal_magnetic_properties_details
;
NPD
Ferrimagnetic
Positional structure from room temperature data from icsd file, but occupations changed to the values reported
;

_active_magnetic_irreps_details
;
k-maximal magnetic symmetry (6 possible)
2-dim irrep active along a special direction
;

_parent_space_group.name_H-M_alt  'P  4_2  b  c'
_parent_space_group.IT_number                       106
_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,a,c;0,0,0'



_space_group_magn.number_BNS  32.137
_space_group_magn.name_BNS  "Pb'a2'"
_cell_length_a             12.76500
_cell_length_b             12.76500
_cell_length_c             8.00200
_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
3 -x,-y,z,-1
4 x+1/2,-y+1/2,z,-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
K1_1 K 0.00000 0.00000 0.25030 0.5
K1_2 K  0.00000 0.00000 0.75030 0.5
K2_1 K 0.16950 0.67280 0.25010 1.
K2_2 K  0.32720 0.16950 0.75010 1.
Mn1_1 Mn 0.07580 0.21440 0.99960 1.
Mn1_2 Mn  0.78560 0.07580 0.49960 1.
Mn3_1 Mn 0.00000 0.50000 0.00000 0.5
Mn3_2 Mn  0.50000 0.00000 0.50000 0.5
Fe2_1 Fe 0.29010 0.42440 0.00000 1.
Fe2_2 Fe  0.57560 0.29010 0.50000 1.
Fe3_1 Fe 0.00000 0.50000 0.00000 0.5
Fe3_2 Fe  0.50000 0.00000 0.50000 0.5
F1_1 F 0.00000 0.50000 0.25090 1.
F1_2 F  0.50000 0.00000 0.75090 1.
F2_1 F 0.07830 0.20990 0.26200 1.
F2_2 F  0.79010 0.07830 0.76200 1.
F3_1 F 0.92210 0.79490 0.74160 1.
F3_2 F  0.20510 0.92210 0.24160 1.
F4_1 F 0.98270 0.34620 0.00740 1.
F4_2 F  0.65380 0.98270 0.50740 1.
F5_1 F 0.34300 0.99620 0.00660 1.
F5_2 F  0.00380 0.34300 0.50660 1.
F6_1 F 0.14830 0.06500 0.00590 1.
F6_2 F  0.93500 0.14830 0.50590 1.
F7_1 F 0.07040 0.86500 0.00750 1.
F7_2 F  0.13500 0.07040 0.50750 1.
F8_1 F 0.27320 0.78420 0.99930 1.
F8_2 F  0.21580 0.27320 0.49930 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
Mn1_1 -3.22 2.96 0.00000 mx,my,mz
Mn1_2 -3.22 2.96 0.00000 mx,my,mz
Mn3_1 0.49 -4.63 0.00000 mx,my,0
Mn3_2 0.49 -4.63 0.00000 mx,my,0
Fe2_1 4.87 3.09 0.00000 mx,my,mz
Fe2_2 4.87 3.09 0.00000 mx,my,mz
Fe3_1 0.49 -4.63 0.00000 mx,my,0
Fe3_2 0.49 -4.63 0.00000 mx,my,0


