#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/07/2019


data_5yOhtAoR
_audit_creation_date            2019-07-01
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Phys. Rev. B"
_citation_journal_volume        97
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            144421
_citation_year                  2018
_citation_DOI                   10.1103/PhysRevB.97.144421

loop_
_citation_author_name
"M.J. Cliffe"
"J. Lee"
"J.A.M. Paddison"
"S. Schott"
"P. Mukherjee"
"M.W. Gaultois"
"P. Manuel"
"H. Sirringhaus"
"S.E. Dutton"
"C.P. Grey"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  12
_experiment_temperature  1.4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mU1+  1  1  .  primary  3  .

_exptl_crystal_magnetic_properties_details
;
NPD
position structure from synchrotron data at 295K
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal symmetry (1 possible)
1-dim irrep active
description in the standard setting of the MSG
The figure of the structure in the original reference (Fig. 7) is not consistent with the Table in the same reference reporting the values of the spin components. We have assumed that the Table is correct.
;

_parent_space_group.name_H-M_alt  'P -1'
_parent_space_group.IT_number                       2
_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 1/2]

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



_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_cell_length_a             5.65640
_cell_length_b             6.93320
_cell_length_c             12.13540
_cell_angle_alpha          34.24
_cell_angle_beta           82.37
_cell_angle_gamma          70.04

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -x,-y,-z,+1

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.00000 0.00000 0.00000
C1 C 0.51550 0.26000 0.76375
N1 N 0.28460 0.87120 0.14370
S1 S 0.22294 0.45039 0.63252

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Cu1 0.311(8) -0.413(17) 0.278(16) mx,my,mz
