#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 15/03/2021 

data_5yOhtAoR
_audit_creation_date            2021-03-15
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Solid State Communications"
_citation_journal_volume        58
_citation_page_first            171
_citation_page_last             176
_citation_article_id            .
_citation_year                  1986
_citation_DOI                   10.1016/0038-1098(86)90836-7

loop_
_citation_author_name
"M. Leblanc"
"R. De Pape"
"G. Ferey"
"J. Pannetier"

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  97
_experiment_temperature  2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mA3+  1  1  .  primary  1  .
A3+   1  1  .  primary  2  .
A4+   1  1  .  primary  1  .
GM1+  1  1  .  secondary 3  yes
mA4+  1  1  .  secondary 1  no
mGM2+ 1  1  .  secondary 1  no
GM2+  1  1  .  secondary 1  no

 
_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
The reported position structure includes a very small structural distortion with respect to the parent structure which reduces its space group from P6/mmm to P6_3/m, with duplication of the unit cell along c. 
This structural distortion cannot be induced by the reported magnetic ordering, as it breaks further the system symmetry.
The structural distortion included in the model implies the presence of two addi tionalnon-magnetic primary order parameters with wave vector (0,0,1/2).
If the model is correct, some structural phase transition(s), independent of the magnetic ordering, must take place between the reported P6/mmm paramagnetic structure and this phase.
The reported magnetic ordering reduces the symmetry only to the much higher MSG P_c6_3/mmc (194.272), which implies for the atomic positions the space group P6/mmmm(a,b,2c;0,0,0), with the three independent sites being at special positions with the same constraints as in the parent structure. The model however breaks these constrains for the F1 position, and this reduces further the MSG in the way indicated above.
;

_parent_space_group.name_H-M_alt  'P 6/m m m'
_parent_space_group.IT_number                       191
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 1/2]

_parent_space_group.child_transform_Pp_abc  'a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'



_space_group_magn.number_BNS  176.143
_space_group_magn.name_BNS  "P 6_3/m"
_cell_length_a             7.402(1)
_cell_length_b             7.402
_cell_length_c             7.5690(3)
_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 x-y,x,z+1/2,+1 
3 -y,x-y,z,+1 
4 -x,-y,z+1/2,+1 
5 -x+y,-x,z,+1 
6 y,-x+y,z+1/2,+1 
7 -x,-y,-z,+1 
8 -x+y,-x,-z+1/2,+1 
9 y,-x+y,-z,+1 
10 x,y,-z+1/2,+1 
11 x-y,x,-z,+1 
12 -y,x-y,-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
Fe1 Fe 0.50000 0.00000 0.00000
F1 F 0.496(3) 0.029(2) 0.25000
F2 F 0.2111(2) -0.2111 0.00000

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 4.07(8) 0.00000 0.00000 mx,my,mz 4.07(8)

