#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/11/2023

data_5yOhtAoR
_audit_creation_date            2023-02-11
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Cu9 Se4 O15 Cl6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        100
_citation_page_first            .
_citation_page_last             .
_citation_article_id            245119
_citation_year                  2019
_citation_DOI                   10.1103/PhysRevB.100.245119

loop_
_citation_author_name
"H. C. Wu"
"K. N. Denisova"
"D. Menzel"
"D. C. Kakarla"
"O. V. Maximova"
"T. W. Kuo"
"Z. H. Yang"
"C. H. Lee"
"W. H. Li"
"H. Berger"
"C. W. Wang"
"C. K. Chang"
"Y. C. Chuang"
"J.-Y. Lin"
"M. Gooch"
"C. W. Chu"
"A. N. Vasiliev"
"H. D. Yang"

_temperature_position_structure         300
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     37
_experiment_temperature     4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mV1- 2 1 . primary 15 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at room temperature
The model proposed constrains the moment components of independent Cu sites to have equal magnitudes. As the unit cell is oblique this forces for some changes of sign a strong inequality of the moment moduli.
On the other hand, for moments maintaining the same orientation, the model forces equal moduli in all independent sites with non-zero moment.

;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
Linear magnetoelectric effect is symmetry forbidden
The system is claimed to be multiferroic of type 1 (a term employed for systems being ferroelectric and magnetically ordered according to independent mechanisms). This classification is inconsistent with the model proposed, which is non-polar, and therefore forbids any spontaneous electrical polarization.
;

_parent_space_group.name_H-M_alt  'C 2/m'
_parent_space_group.IT_number                       12
_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]

_parent_space_group.child_transform_Pp_abc  '2a,2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'c,-1/4a+1/4b,-1/2a-1/2b;0,0,0'

_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 29.88340
_cell_length_b                 12.52980
_cell_length_c                 12.93870
_cell_angle_alpha              90.00
_cell_angle_beta               120.03
_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+1/4,y+3/4,z,+1 
3 x+1/2,y+1/2,z,+1 
4 x+3/4,y+1/4,z,+1 
5 x+3/4,y+3/4,z,-1 
6 x,y+1/2,z,-1 
7 x+1/4,y+1/4,z,-1 
8 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
_atom_site_occupancy
Cu1 Cu 0.00000 0.00000 0.00000 1
Cu2 Cu 0.05850 0.00000 0.28200 1
Cu3 Cu 0.10800 0.00000 0.77100 1
Cu4 Cu 0.19100 0.00000 0.41000 1
Cu5_1 Cu 0.12500 0.12500 0.50000 1
Cu5_2 Cu 0.37500 0.12500 0.50000 1
Se1 Se 0.12550 0.00000 0.13800 1
Se2 Se 0.26900 0.00000 0.30200 1
O1 O 0.13000 0.00000 0.42100 1
O2_1 O 0.06300 0.14850 0.33900 1
O2_2 O 0.93700 0.14850 0.66100 1
O3_1 O 0.15400 0.09650 0.23600 1
O3_2 O 0.84600 0.09650 0.76400 1
O4 O 0.06650 0.00000 0.13300 1
O5 O 0.25650 0.00000 0.41300 1
Cl1 Cl 0.06600 0.00000 0.56800 1
Cl2 Cl 0.02700 0.00000 0.86000 1
Cl3 Cl 0.32000 0.00000 0.04600 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 0.55 0.0 -0.30 mx,my,mz 0.75 ? ?
Cu2 0.55 0.0 -0.30 mx,my,mz 0.75 ? ?
Cu3 0.55 0.0 -0.30 mx,my,mz 0.75 ? ?
Cu4 -0.55 0.0 -0.30 mx,my,mz 0.48 ? ?
Cu5_1 0.0 0.0 0.0 0,0,0 0.0 ? ?
Cu5_2 0.55 0.0 -0.30 mx,my,mz 0.75 ? ?

