#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/26/2024 13:48:12
# From a file submitted by V. Pomjakushin

data_5yOhtAoR
_audit_creation_date            2024-09-26
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    "Na2Cu3O(SO4)3"
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Na2 Cu3 S3 O13"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?



_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        109
_citation_page_first            .
_citation_page_last             .
_citation_article_id            44409
_citation_year                  2024
_citation_DOI                   10.1103/PhysRevB.109.144409

loop_
_citation_author_name
"V. Yu. Pomjakushin"
"A. Podlesnyak"
"A. Furrer"
"E.V. Pomjakushina"

_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     3.4
_experiment_temperature     1.7

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY2- 1 1 . primary 9 .

_exptl_crystal_magnetic_properties_details
;
NPD
The structure is decribed in the standard setting of its MSG, which implies an origin shift with respect to the description of its parent paramagnetic structure.
;

_active_magnetic_irreps_details
;
1k magnetic structure
1-dim irrep
;

_parent_space_group.name_H-M_alt  'C 2/c'
_parent_space_group.IT_number                       15
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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


_space_group_magn.number_BNS  14.84
_space_group_magn.name_BNS  "P_C 2_1/c"
_space_group_magn.point_group_name  "2/m.1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 17.21410
_cell_length_b                 9.37287
_cell_length_c                 14.37010
_cell_angle_alpha              90.00000
_cell_angle_beta               111.84400
_cell_angle_gamma              90.00000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,y+1/2,-z+1/2,+1 
3 -x,-y,-z,+1 
4 x,-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+1/2,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
Cu1 Cu 0.22740 0.77021 0.34063 1
Cu2 Cu 0.23559 0.22886 0.14103 1
Cu3 Cu 0.66231 -0.00254 0.20169 1
Na1 Na 0.57643 0.02745 0.44987 1
Na2 Na 0.44742 0.00664 0.14412 1
O1 O 0.75000 0.14070 0.25000 1
O2 O 0.69621 0.07980 0.40845 1
O3 O 0.81979 -0.07613 0.45829 1
O4 O 0.71056 0.89844 0.52811 1
O5 O 0.34726 0.80441 0.41646 1
O6 O 0.14434 0.19072 0.31844 1
O8 O 0.00932 0.13618 0.19212 1
O9 O 0.80949 0.09761 0.57348 1
O10 O 0.38274 0.84045 0.26494 1
O11 O 0.12824 0.15154 0.14432 1
O12 O 0.75000 0.85046 0.25000 1
O13 O -0.07171 0.12542 0.36813 1
O14 O 0.48655 0.85536 0.43271 1
S1 S 0.76074 0.00095 0.49084 1
S2 S 0.41266 0.78545 0.36881 1
S3 S 0.08644 0.21304 0.21219 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 -0.24(7) -0.2(1) -0.76(4) Mx,My,Mz 0.73(4) 198(5) 106(8)
Cu2 -0.03(7) -0.26(9) -0.43(3) Mx,My,Mz 0.49(5) 184(9) 121(9)
Cu3 -0.45(4) 0.0 -0.41(3) Mx,My,Mz 0.480(18) 240(6) 90

