#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/05/2020

data_5yOhtAoR
_audit_creation_date            2020-05-03
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        95
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            024405
_citation_year                  2017
_citation_DOI                   10.1103/PhysRevB.95.024405

loop_
_citation_author_name
"K. Prokes"
"E. Ressouche"
"A. Mohan"
"A.U.B. Wolter"
"B. Buchner"
"C. Hess"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  103
_experiment_temperature  10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mV1+  2  1  general-2  primary  42  .

_exptl_crystal_magnetic_properties_details
;
NSD
The original reference only mentions the propagation vector (1/2,1/2,0), but the reported spin arrangement necessarily involves the symmetry-related non-equivalent wave vector (-1/2,1/2,0), meaning that the structure is in fact a multi-k structure.
;

_active_magnetic_irreps_details
;
2k magnetic structure
2-dim irrep as primary involving the two k-vectors of the irrep star.
The combination of the two spin waves corresponding to the two wave vectors is a general one, yielding the minimal possible symmetry for a 2k structure according to this irrep.
Spin arrangements of higher symmetry, keeping the monoclinic symmetry, are possible for this irrep if the spin waves of the two propagation vectors were combined with equal weights. Only a few moments of the Cu3 and Cu4 sites deviate from one of these possible MSGs of higher symmetry.
It seems that these 2k models of higher symmetry for the same irrep were not tried in the refinement.
;

_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 [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  '-c,-1/2a+1/2b,b;0,0,0'



_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_cell_length_a             27.66200
_cell_length_b             7.51600
_cell_length_c             34.59200
_cell_angle_alpha          90.00
_cell_angle_beta           99.30
_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,-y,-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,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
La1_1 La 0.21815 0.48480 0.31780
La1_2 La  0.78185 0.48480 0.18220
La1_3 La  0.46815 0.73480 0.31780
La1_4 La  0.03185 0.73480 0.18220
La2_1 La 0.14980 0.23255 0.39330
La2_2 La  0.85020 0.23255 0.10670
La2_3 La  0.39980 0.48255 0.39330
La2_4 La  0.10020 0.48255 0.10670
La3_1 La 0.27480 0.49985 0.42280
La3_2 La  0.72520 0.49985 0.07720
La3_3 La  0.52480 0.74985 0.42280
La3_4 La  0.97520 0.74985 0.07720
La4_1 La 0.09080 0.23735 0.28770
La4_2 La  0.90920 0.23735 0.21230
La4_3 La  0.34080 0.48735 0.28770
La4_4 La  0.15920 0.48735 0.21230
Cu1_1 Cu 0.00000 0.47550 0.25000
Cu1_2 Cu  0.25000 0.22550 0.25000
Cu2_1 Cu 0.30960 0.25925 0.35820
Cu2_2 Cu  0.19040 0.25925 0.14180
Cu2_3 Cu  0.05960 0.00925 0.35820
Cu2_4 Cu  0.44040 0.00925 0.14180
Cu3_1 Cu 0.36645 0.25450 0.46910
Cu3_2 Cu  0.13355 0.25450 0.03090
Cu3_3 Cu  0.11645 0.00450 0.46910
Cu3_4 Cu  0.38355 0.00450 0.03090
Cu4_1 Cu 0.29390 0.18675 0.52430
Cu4_2 Cu  0.20610 0.18675 0.97570
Cu4_3 Cu  0.04390 0.43675 0.52430
Cu4_4 Cu  0.45610 0.43675 0.97570
O1_1 O 0.00000 0.21300 0.25000
O1_2 O  0.25000 0.46300 0.25000
O2_1 O 0.28080 0.24060 0.30400
O2_2 O  0.71920 0.24060 0.19600
O2_3 O  0.53080 0.49060 0.30400
O2_4 O  0.96920 0.49060 0.19600
O3_1 O 0.33945 0.24530 0.41380
O3_2 O  0.66055 0.24530 0.08620
O3_3 O  0.58945 0.49530 0.41380
O3_4 O  0.91055 0.49530 0.08620
O4_1 O 0.31010 0.00735 0.35860
O4_2 O  0.68990 0.00735 0.14140
O4_3 O  0.56010 0.25735 0.35860
O4_4 O  0.93990 0.25735 0.14140
O5_1 O 0.36725 0.24935 0.52710
O5_2 O  0.63275 0.24935 0.97290
O5_3 O  0.61725 0.49935 0.52710
O5_4 O  0.88275 0.49935 0.97290
O6_1 O 0.38850 0.23685 0.33660
O6_2 O  0.61150 0.23685 0.16340
O6_3 O  0.63850 0.48685 0.33660
O6_4 O  0.86150 0.48685 0.16340
O7_1 O 0.30645 0.01975 0.56800
O7_2 O  0.69355 0.01975 0.93200
O7_3 O  0.55645 0.26975 0.56800
O7_4 O  0.94355 0.26975 0.93200
O8_1 O 0.27360 0.26100 0.46990
O8_2 O  0.72640 0.26100 0.03010
O8_3 O  0.52360 0.51100 0.46990
O8_4 O  0.97640 0.51100 0.03010
O9_1 O 0.22765 0.22825 0.37160
O9_2 O  0.77235 0.22825 0.12840
O9_3 O  0.47765 0.47825 0.37160
O9_4 O  0.02235 0.47825 0.12840
O10_1 O 0.16915 0.23590 0.26890
O10_2 O  0.83085 0.23590 0.23110
O10_3 O  0.41915 0.48590 0.26890
O10_4 O  0.08085 0.48590 0.23110

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_1 0.0 0.69 0.0 mx,my,mz-
Cu1_2 -0.69 0.0 0.0 mx,my,mz
Cu2_1 0.73 0.0 0.0 mx,my,mz
Cu2_2 0.73 0.0 0.0 mx,my,mz
Cu2_3 0.0 -0.73 0.0 mx,my,mz
Cu2_4 0.0 0.73 0.0 mx,my,mz
Cu3_1 -1.15 -0.20 0.0 mx,my,mz
Cu3_2 -0.26 0.30 1.06 mx,my,mz
Cu3_3 0.66 0.96 0.25 mx,my,mz
Cu3_4 0.08 -1.16 -0.10 mx,my,mz
Cu4_1 0.24 -1.29 0.21 mx,my,mz
Cu4_2 0.19 1.12 -0.65 mx,my,mz
Cu4_3 -0.68 -1.13 -0.16 mx,my,mz
Cu4_4 -0.62 1.17 -0.14 mx,my,mz

