#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 27/12/2020

data_5yOhtAoR
_audit_creation_date            2020-12-27
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Chem. Commun."
_citation_journal_volume        56
_citation_page_first            12574
_citation_page_last             12577
_citation_article_id            .
_citation_year                  2020
_citation_DOI                   10.1039/d0cc04756b

loop_
_citation_author_name
"E. Solana-Madruga"
"K.N. Alharbi"
"M. Herz"
"P. Manuel"
"J.P. Attfield"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  42
_experiment_temperature  1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+  1  1  .  primary  9  .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure, except cell parameters, from a measurement at 150K
Small Mn occupancy at Ni site
Magnetic order below 80K.
Non-standard parent setting P2_1/n
weak FM along b
;

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

_parent_space_group.name_H-M_alt  'P 2_1/n'
_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  14.75
_space_group_magn.name_BNS  "P 2_1/c"
_cell_length_a             5.2147
_cell_length_b             5.3608
_cell_length_c             7.6211
_cell_angle_alpha          90.00
_cell_angle_beta           89.99
_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+1/2,+1
3 -x,-y,-z,+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 0.040 0.012 0.816 1.
Ni1 Ni 0.50000 0.00000 0.00000 0.816
Mn2 Mn 0.50000 0.00000 0.00000 0.184
Re1 Re 0.50000 0.00000 0.50000 1.
O1 O 0.396 0.375 0.930 1.
O2 O 0.296 0.290 0.572 1.
O3 O 0.871 0.421 0.736 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 3.31(3) 0.00000 2.21(3) mx,my,mz 3.98(3)
Ni1 0.737(5) 0.00000 1.005(8) mx,my,mz 1.246(8)
Re1 0.368 0.00000 0.503 mx,my,mz 0.623

