#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 08/26/2023
# From an initial file submitted by M. Marshall""

data_5yOhtAoR
_audit_creation_date            2023-08-26
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Ba Nd2 Zn S5"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Nature Communications"
_citation_journal_volume        14
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            36141
_citation_year                  2023
_citation_DOI                   10.1038/s41467-023-39409-1

loop_
_citation_author_name
"M. Marshall"
"B. R. Billingsley"
"X. Bai"
"Q. Ma"
"T. Kong"
"H. Cao"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     2.9
_experiment_temperature     1.4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX1- 2 1 special-2 primary 2 .

_exptl_crystal_magnetic_properties_details
;
NSD
;

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

_parent_space_group.name_H-M_alt  'I 4/m c m'
_parent_space_group.IT_number                       140
_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]
k2 [-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,-1/2a+1/2b,c;1/4,0,0'


_space_group_magn.number_BNS  126.385
_space_group_magn.name_BNS  "P_C 4/n n c"
_space_group_magn.point_group_name  "4/mmm1'"
_space_group_magn.point_group_number  "15.2.54"
_cell_length_a                 15.6788
_cell_length_b                 15.6788
_cell_length_c                 13.6131
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              90.0000

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,-y,z,+1 
4 y,-x,z,-1 
5 -y,x,z,-1 
6 -y,x,-z,+1 
7 y,-x,-z,+1 
8 x,y,-z,-1 
9 y,x,z+1/2,-1 
10 x,-y,-z+1/2,-1 
11 -x,y,-z+1/2,-1 
12 -y,-x,z+1/2,-1 
13 -x,y,z+1/2,+1 
14 x,-y,z+1/2,+1 
15 y,x,-z+1/2,+1 
16 -y,-x,-z+1/2,+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,y+1/2,z,-1 
4 x+1/2,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
Ba1_1 Ba 0.00000 0.00000 0.25000 1
Ba1_2 Ba 0.25000 0.25000 0.75000 1
Nd1 Nd 0.07915 0.32915 0.00000 1
Zn1 Zn 0.00000 0.25000 0.25000 1
S1_1 S 0.00000 0.00000 0.00000 1
S1_2 S 0.25000 0.25000 0.50000 1
S2 S 0.07500 0.32500 0.62500 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
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Nd1 1.85(5) -1.85(5) 0.0 mx,my,0 2.6(1) ? ?

