#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 24/02/2021 

data_5yOhtAoR
_audit_creation_date            2021-02-24
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Angew. Chem. Int. Ed."
_citation_journal_volume        54
_citation_page_first            12069
_citation_page_last             12073
_citation_article_id            .
_citation_year                  2015
_citation_DOI                   10.1002/anie.201506456

loop_
_citation_author_name
"M.-R. Li"
"M. Retuerto"
"Z. Deng"
"P. W. Stephens"
"M. Croft"
"Q. Huang"
"H. Wu"
"X. Deng"
"G. Kotliar"
"J. Sanchez-Benitez"
"J. Hadermann"
"D. Walker"
"M. Greenblatt"

_atomic_positions_source_database_code_ICSD  429763
_atomic_positions_source_other               .

_transition_temperature  520
_experiment_temperature  300

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2+  1  1  .  primary  9  .

_exptl_crystal_magnetic_properties_details
;
NPD
Non-standard parent setting P2_1/n
Ferrimagnetic on the plane ac
mx and mz components of Fe and Re sites have been constrained to have equal values
See #0.541 for a quite different model under the same MSG at the same temperature
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary
The structure was incorrectly assigned the MSG P2_1/n. Here the correct one is used (P2_1'/n': P2_1'/c' in a non-standard setting).
;

_parent_space_group.name_H-M_alt  'P 2_1/c'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'a,b,-a+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+c;0,0,0'



_space_group_magn.number_BNS  14.79
_space_group_magn.name_BNS  "P 2_1'/c'"
_cell_length_a             5.20310
_cell_length_b             5.36560
_cell_length_c             7.58930
_cell_angle_alpha          90.00
_cell_angle_beta           90.01
_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,-z,+1 
3 -x+1/2,y+1/2,-z+1/2,-1 
4 x+1/2,-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
_atom_site_occupancy
Mn1 Mn 0.98730 0.05180 0.24120 1.
Fe1 Fe 0.50000 0.00000 0.50000 0.9446
Re1 Re 0.50000 0.00000 0.50000 0.0554
Re2 Re 0.50000 0.00000 0.00000 0.9446
Fe2 Fe 0.50000 0.00000 0.00000 0.0554
O1 O 0.18490 0.20370 0.93200 1.
O2 O 0.17900 0.17560 0.55480 1.
O3 O 0.37830 0.94640 0.24450 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 mx,my,mz      0.0
Fe1 2.55(7) 0.00000 2.55 mx,my,mz         3.61
Re2 -0.112(3) 0.00000 -0.112 mx,my,mz     0.158

