#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/11/2020

data_5yOhtAoR
_audit_creation_date            2020-11-03
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        57
_citation_page_first            14152
_citation_page_last             14158
_citation_article_id            ?
_citation_year                  2018
_citation_DOI                   10.1021/acs.inorgchem.8b02007

loop_
_citation_author_name
"E.A. Asmar"
"S. Tence"
"J.-L. Bobet"
"B. Ourane"
"M. Nakhl"
"M. Zakhour"
"E. Gaudin"



_atomic_positions_source_database_code_ICSD  266225
_atomic_positions_source_other               .

_transition_temperature  9
_experiment_temperature  1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM4  2  2  special  primary  1  .

_exptl_crystal_magnetic_properties_details
;
NPD
Lattice parameters from a measurement at 20K
Position structure from a determination at 293K
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction as primary
;

_parent_space_group.name_H-M_alt  'P 4/n m m'
_parent_space_group.IT_number                       129
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  '2a,2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/2a+1/2b,c,1/2a-1/2b;0,1/4,0'



_space_group_magn.number_BNS  54.350
_space_group_magn.name_BNS  "P_B c c a"
_cell_length_a             20.12040
_cell_length_b             20.12040
_cell_length_c             7.76120
_cell_angle_alpha          90.00
_cell_angle_beta           90.00
_cell_angle_gamma          90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 y+1/4,x+1/4,-z,+1
3 -x+1/4,-y+1/4,z,+1
4 -y+1/2,-x+1/2,-z,+1
5 -x,-y+1/2,-z,+1
6 -y+3/4,-x+1/4,z,+1
7 x+1/4,y+3/4,-z,+1
8 y,x+1/2,z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,y+1/2,z,+1
3 x+1/2,y,z,-1
4 x,y+1/2,z,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nd1 Nd 0.12500 0.12500 0.93339
Ni1 Ni 0.12500 0.12500 0.43049
Mg1_1 Mg 0.00000 0.00000 0.00000
Mg1_2 Mg  0.25000 0.00000 0.00000
Mg2 Mg 0.12500 0.45091 0.84951
Mg3 Mg 0.37500 0.12500 0.50000
Mg4_1 Mg 0.45510 0.45510 0.39055
Mg4_2 Mg  0.79490 0.45510 0.39055
Mg5 Mg 0.12500 0.24013 0.26703

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
Nd1 0.00000 0.00000 2.70(5) 0,0,mz  2.70(5)

