#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 29/04/2021 

data_5yOhtAoR
_audit_creation_date            2021-04-29
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Journal of Solid State Chemistry"
_citation_journal_volume        216
_citation_page_first            56
_citation_page_last             64
_citation_article_id            .
_citation_year                  2014
_citation_DOI                   10.1016/j.jssc.2014.05.001

loop_
_citation_author_name
"O. Gourdon"
"M. Gottschlich"
"J. Persson"
"C. de la Cruz"
"V. Petricek"
"M. A. McGuire"
"T. Bruckel"

_atomic_positions_source_database_code_ICSD  248694
_atomic_positions_source_other               .

_temperature_position_structure         310
_temperature_atom_positions             .              
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_transition_temperature  302(2)
_experiment_temperature  270

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2+  1  1  .  primary  4  .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 310K
The moments are reported as average values of the mixed Mn/Fe sites. Here because of the format used, the moment is assigned to both atoms, separately.
FM along c
At this temperature only the Mn2/Fe2 site has a non-zero moment. Below 260K, the Mn1/Fe1 site becomes also ordered.
The moment value given here is only approximate. It was estimated from a figure of the paper.
;

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

_parent_space_group.name_H-M_alt  'P 6_3/m c m'
_parent_space_group.IT_number                       193
_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  193.260
_space_group_magn.name_BNS  "P 6_3/m c' m'"
_cell_length_a             6.80430
_cell_length_b             6.80430
_cell_length_c             4.72540
_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 
13 x-y,-y,-z+1/2,-1 
14 y,x,-z+1/2,-1 
15 -x,-x+y,-z+1/2,-1 
16 x,x-y,-z,-1 
17 -x+y,y,-z,-1 
18 -y,-x,-z,-1 
19 -x+y,y,z+1/2,-1 
20 -y,-x,z+1/2,-1 
21 x,x-y,z+1/2,-1 
22 -x,-x+y,z,-1 
23 x-y,-y,z,-1 
24 y,x,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
Mn1 Mn 0.33333 0.66667 0.00000 0.016
Fe1 Fe 0.33333 0.66667 0.00000 0.984
Mn2 Mn 0.24269 0.00000 0.25000 0.32
Fe2 Fe 0.24269 0.00000 0.25000 0.68
Si1 Si 0.60050 0.00000 0.25000 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
Mn1 0.00000 0.00000 0.00000 0,0,mz  0.0
Fe1 0.00000 0.00000 0.00000 0,0,mz  0.0
Mn2 0.00000 0.00000 1.40000 0,0,mz  1.4
Fe2 0.00000 0.00000 1.40000 0,0,mz  1.4

