#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/06/2022
# From a magCIF file submitted by Sijie Xu

data_5yOhtAoR
_audit_creation_date            2022-10-06
_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                    "Na2 Cu SO4 Cl2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        105
_citation_page_first            .
_citation_page_last             .
_citation_article_id            144410
_citation_year                  2022
_citation_DOI                   10.1103/PhysRevB.105.144410

loop_
_citation_author_name
"M. Fujihala" 
"Y. Sakuma"
"S. Mitsuda"
"A. Nakao"
"K. Munakata"
"R. A. Mole"
"S. Yano"
"D. H. Yu"
"K. Takehana"
"Y. Imanaka"
"M. Akaki"
"S. Okubo"
"H. Ohta"

_temperature_position_structure         .
_temperature_atom_positions             0.3
_temperature_non-magn_atom_positions    303
_temperature_cell_parameters            0.3

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               "Fujihala et al., Phys. Rev. B 101, 024410 (2020), DOI: 10.1103/PhysRevB.101.024410"

_transition_temperature     0.54
_experiment_temperature     0.3

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

_exptl_crystal_magnetic_properties_details
;
NPD
Positions of non-magnetic atoms from a determination at 303K of another reference
Polar MSG along c. If insulator, a spontaneous electric polarization along c can be an induced effect (multiferroic of type II)
The magnetic ordering breaks the centrosymmetry of the paramagnetic phase.
Moment magnitude is apparently not refined
The Cu site is split by the MSG; the model assumes equal moment magnitudes in both sites.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special position
;

_parent_space_group.name_H-M_alt  'P  n  m  a'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  '2a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'b,-a,c;1/8,1/4,0'

_space_group_magn.number_BNS  31.129
_space_group_magn.name_BNS  "P_b m n 2_1"
_space_group_magn.point_group_name  "mm21'"
_space_group_magn.point_group_number  "7.2.21"
_cell_length_a                 13.97500
_cell_length_b                 5.56570
_cell_length_c                 15.97160
_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 -x+1/4,-y,z+1/2,+1 
3 x,-y+1/2,z,+1 
4 -x+1/4,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 
2 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
Na1_1 Na 0.06826 0.25000 0.89357 1
Na1_2 Na 0.93174 0.75000 0.10643 1
Na2_1 Na 0.30010 0.25000 0.21587 1
Na2_2 Na 0.69990 0.75000 0.78413 1
Cu1_1 Cu 0.31778 0.25000 0.96576 1
Cu1_2 Cu 0.68222 0.75000 0.03424 1
S1_1 S 0.32545 0.25000 0.80373 1
S1_2 S 0.67455 0.75000 0.19627 1
O1_1 O 0.40540 0.25000 0.86511 1
O1_2 O 0.59460 0.75000 0.13489 1
O2_1 O 0.23945 0.25000 0.85958 1
O2_2 O 0.76055 0.75000 0.14042 1
O3_1 O 0.42315 0.53590 0.25212 1
O3_2 O 0.57685 0.03590 0.74788 1
Cl1_1 Cl 0.42960 0.25000 0.06421 1
Cl1_2 Cl 0.57041 0.75000 0.93579 1
Cl2_1 Cl 0.18850 0.25000 0.04778 1
Cl2_2 Cl 0.81150 0.75000 0.95222 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
Cu1_1 0.0 1. 0.0 0,my,0 1 ? ?
Cu1_2 0.0 -1. 0.0 0,my,0 1 ? ?

