#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/31/2024

data_5yOhtAoR
_audit_creation_date            2024-12-31
_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                    "Cu0.94 Zn0.06 V2 O7"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        106
_citation_page_first            .
_citation_page_last             .
_citation_article_id            214438
_citation_year                  2022
_citation_DOI                   10.1103/PhysRevB.106.214438

loop_
_citation_author_name
"G. Gitgeatpong"
"Y. Zhao"
"J. A. Fernandez-Baca"
"T. Hong"
"T. J. Sato"
"P. Piyawongwatthana"
"K. Nawa"
"P. Saeaun"
"K. Matan"

_temperature_position_structure         30
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               "."

_transition_temperature     26
_experiment_temperature     2.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2- 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a determination at 30K
;

_active_magnetic_irreps_details
;
1k magnetic structure 
k-maximal magnetic symmetry
1-dim irrep
;

_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 [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,c;0,0,0'


_space_group_magn.number_BNS  15.87
_space_group_magn.name_BNS  "C 2'/c"
_space_group_magn.point_group_name  "2'/m"
_space_group_magn.point_group_number  "5.3.14"
_cell_length_a                 7.71310
_cell_length_b                 8.02420
_cell_length_c                 10.12920
_cell_angle_alpha              90.00
_cell_angle_beta               110.41
_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+1/2,+1 
3 -x,y,-z+1/2,-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 Cu 0.31230 0.07230 0.51490 0.97
Zn1 Zn 0.31230 0.07230 0.51490 0.03
V1 V 0.21700 0.75400 0.29300 1.
O1 O 0.00000 0.86730 0.25000 1.
O2 O 0.27390 0.90490 0.63450 1.
O3 O 0.38020 0.90860 0.39750 1.
O4 O 0.24240 0.75360 0.87380 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 0.0 0.0 0.72(9) mx,my,mz 0.72(9) ? ?

