#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/03/2020

data_5yOhtAoR
_audit_creation_date            2020-03-01
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        20
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            472206
_citation_year                  2008
_citation_DOI                   10.1088/0953-8984/20/47/472206

loop_
_citation_author_name
"A.S. Wills"
"J.-Y. Henry"




_atomic_positions_source_database_code_ICSD  163214
_atomic_positions_source_other               .

_transition_temperature  6
_experiment_temperature  2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+  1  1  .  primary  9  .

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep primary
non-standard setting P2_1/n
weak FM along b symmetry allowed
;

_parent_space_group.name_H-M_alt  'P 2_1/c'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'a,b,-a+c;0,0,0'

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

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



_space_group_magn.number_BNS  14.75
_space_group_magn.name_BNS  "P 2_1/c"
_cell_length_a             6.15170
_cell_length_b             6.81610
_cell_length_c             9.10540
_cell_angle_alpha          90.00
_cell_angle_beta           99.84
_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+1/2,y+1/2,-z+1/2,+1
3 -x,-y,-z,+1
4 x+1/2,-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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.24130 0.76560 0.25141
Cu2 Cu 0.50000 0.00000 0.00000
Cu3 Cu 0.00000 0.00000 0.00000
O1 O 0.07940 0.01920 0.22345
O2 O 0.25900 0.82040 0.03972
O3 O 0.30970 0.20920 0.04964
Cl1 Cl 0.61199 0.99559 0.30733
D1 D 0.72018 0.68540 0.02134
D2 D 0.76153 0.29200 0.02739
D3 D 0.55273 0.52200 0.23068

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 0.00000 0.00000 -0.58 mx,my,mz
Cu2 -0.57000 0.00000 0.00000 mx,my,mz
Cu3 -0.57000 0.00000 0.00000 mx,my,mz

