#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 08/09/2019


data_5yOhtAoR
_audit_creation_date            2019-09-08
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        56
_citation_page_first            197
_citation_page_last             207
_citation_article_id            ?
_citation_year                  2017
_citation_DOI                   10.1021/acs.inorgchem.6b01866

loop_
_citation_author_name
"L. Mazzuca"
"L. Canadillas-Delgado"
"J.A. Rodriguez-Velamazan"
"O. Fabelo"
"M. Scarrozza"
"A. Stroppa"
"S. Picozzi"
"J.-P. Zhao"
"X.-H. Bu"
"J. Rodriguez-Carvajal"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  35
_experiment_temperature  2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3+  2  2  special  primary  3  .
mGM2+  1  1    .      secondary 2 yes

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure of non-magnetic atoms (except for the unit cell parameters) from a measurement at 45K. This reported 45K nuclear structure has been transformed to an equivalent different description, to be consistent with the different Wyckoff position considered for the Co site in the report of the magnetic structure with only the magnetic atoms.
Some H positions absent in the 45K structure.
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep along special direction as SINGLE primary irrep
A additional 1-dim irrep possible as secondary irrep, and it is present in the model
;

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



_space_group_magn.number_BNS  15.89
_space_group_magn.name_BNS  "C 2'/c'"
_cell_length_a     8.3200(13)
_cell_length_b     8.3200(13)
_cell_length_c     13.930(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 -x,-y,-z,+1
3 -y,-x,-z+1/2,-1
4 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
Mn1 Mn 0.33333 0.66667 0.25000
Fe1 Fe 0.00000 0.00000 0.00000
O1_1 O 0.11057 0.65738 0.16589
O1_2 O  0.34262 0.45319 0.16589
O1_3 O  0.54681 0.88943 0.16589
O2_1 O 0.98384 0.79213 0.08170
O2_2 O  0.20787 0.19171 0.08170
O2_3 O  0.80829 0.01616 0.08170
C1_1 C 0.12175 0.78842 0.11777
C1_2 C  0.21158 0.33333 0.11777
C1_3 C  0.66667 0.87825 0.11777
H1_1 H 0.23970 0.89100 0.10750
H1_2 H  0.10900 0.34870 0.10750
H1_3 H  0.65130 0.76030 0.10750
C2 C 0.33333 0.66667 0.83880
N1_1 N 0.72150 0.44310 0.25000
N1_2 N  0.55690 0.27840 0.25000
N1_3 N  0.72160 0.27850 0.25000

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 -4.44(11) -4.44(11) -0.2(5) mx,mx,mz
Fe1 3.5(3)  4.4(3)  1.5(5) mx,my,mz

