#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/06/2022
# From a file submitted by Kelly Rue, Susana Herrera and Navindra Keerthisinghe 
# Small format correction 02/17/2026

data_5yOhtAoR
_audit_creation_date            2022-10-06
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    "CdCu3(OH)6(NO3)2·H2O"
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Cd Cu3 O13 N2 H8"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Phys. Rev. B."
_citation_journal_volume        106
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            024401
_citation_year                  2022
_citation_DOI                   10.1103/PhysRevB.106.024401

loop_
_citation_author_name
"Y. Ihara"
"R. Hiyoshi"
"M. Shimohashi"
"K. Hayashi"
"R. Okuma"
"F. Orlandi"
"P. Manuel"
"G.J. Nilsen"
"Z. Hiroi"

_temperature_position_structure         10
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               "."

_transition_temperature     4
_experiment_temperature     1.6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3+ 2 2 special primary 3 .
mGM1+ 1 1 special secondary 1  no


_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a 10K temperature determination
Structure described in the standard setting of its MSG
The monoclinic axis is along b (or symmetry equivalent directions), and therefore a FM component is possible along this direction.
Weak FM is therefore possible and it is mentioned in the paper as experimentally observed
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep along a special direction
A 1-dim secondary irrep is symmetry allowed and not present in the arrangement
;

_parent_space_group.name_H-M_alt  'P -3 m 1'
_parent_space_group.IT_number                       164
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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

_space_group_magn.number_BNS  12.58
_space_group_magn.name_BNS  "C 2/m"
_space_group_magn.point_group_name  "2/m"
_space_group_magn.point_group_number  "5.1.12"
_cell_length_a                 11.30350
_cell_length_b                 6.52610
_cell_length_c                 6.99890
_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,y,-z,+1 
3 -x,-y,-z,+1 
4 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 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1_1 Cu 0.25000 0.25000 0.00000 1.
Cu1_2 Cu 0.00000 0.50000 0.00000 1.
Cd1 Cd 0.00000 0.00000 0.05800 0.5
O1_1 O 0.09105 0.72685 0.12400 1.
O1_2 O 0.81790 0.00000 0.12400 1.
O2 O 0.66667 0.00000 0.78200 1.
O3_1 O 0.12300 0.63100 0.51100 0.6667
O3_2 O 0.75400 0.00000 0.51100 0.6667
O4 O 0.00000 0.00000 0.40700 0.5
N1 N 0.66667 0.00000 0.60400 1.
D1_1 D 0.10080 0.69760 0.26100 0.82
D1_2 D 0.79840 0.00000 0.26100 0.82
H1_1 H 0.10080 0.69760 0.26100 0.18
H1_2 H 0.79840 0.00000 0.26100 0.18
H2_1 H 0.03500 0.89500 0.29000 0.3333
H2_2 H 0.93000 0.00000 0.29000 0.3333

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 -0.181865 0.105 0.0 mx,my,mz 0.21(1) ? ?
Cu1_2 0.0 -0.21 0.0 0,my,0 0.21(1) ? ?

