#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:04:17
# Database entry: 1.2 CuSe2O5
# Cif-like file for the case 1.2


data_5yOhtAoR
_audit_creation_date            2017-11-19
_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                    'Cu Se2 O5'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Phys. Rev. B"
_citation_journal_volume        87
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            104413
_citation_year                  2013
_citation_DOI                   10.1103/physrevb.87.104413

loop_
_citation_author_name
"M. Herak"
"A. Zorko"
"M. Pregelj"
"O. Zaharko"
"G. Posnjak"
"Z. Jagličic"
"A. Potočnik"
"H. Luetkens"
"J. van Tol"
"A. Ozarowski"
"H. Berger"
"D. Arčon"





_atomic_positions_source_database_code_ICSD   603
_atomic_positions_source_other               .

_transition_temperature     17
_experiment_temperature     6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY2+ 1 1 . primary . .

_exptl_crystal_magnetic_properties_details
;
NSD
;

_active_magnetic_irreps_details
;
k-maximal magnetic symmetry (from 2 possible)
1k-magnetic structure
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 [1 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  14.84
_space_group_magn.name_BNS  "P_c  21/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 12.2540
_cell_length_b                 4.8580
_cell_length_c                 7.9600
_cell_angle_alpha              90.0000
_cell_angle_beta               110.7000
_cell_angle_gamma              90.0000

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
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 0.00000 0.00000 0.00000 1
Se1 Se 0.13990 -0.43530 0.32990 1
O1 O 0.12580 0.22510 -0.01310 1
O2 O 0.12560 -0.22370 0.15840 1
O3 O 0.00000 -0.61680 0.25000 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
Cu1 0.13(7) 0.50(1) 0.00(8) mx,my,mz

