#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:13:31
# Database entry: 1.122 Cu3Bi(SeO3)2O2Br
# Cif-like file for the case 1.122


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                    'Cu3 Bi (Se O3 )2O2 Br'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        86
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            144409
_citation_year                  2012
_citation_DOI                   10.1103/PhysRevB.86.144409

loop_
_citation_author_name
"M. Pregelj"
"O. Zaharko"
"A. Gunther"
"A. Loidl"
"V. Tsurkan"
"S. Guerrero"




_atomic_positions_source_database_code_ICSD   280759
_atomic_positions_source_other               .

_transition_temperature     27.4
_experiment_temperature     6.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
? ? ? ? ? ? ?

_exptl_crystal_magnetic_properties_details
;
NSD
similar magnetic structure reported in Cu3Y(SeO3)2O2Cl (see entry #1.123)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (7 possible)
1-dim irrep active: one to one correspondence between the irrep and magnetic symmetry group.
symmetry of the phase allows a non-zero mz component for Cu1
;

_parent_space_group.name_H-M_alt  'P  m  m  n'
_parent_space_group.IT_number                       59
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 1/2]

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


_space_group_magn.number_BNS  56.373
_space_group_magn.name_BNS  "P_c  c  c  n"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 6.39000
_cell_length_b                 9.69400
_cell_length_c                 14.57400
_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+1/2,-y,-z+1/2,+1
3 -x,y+1/2,-z+1/2,+1
4 -x+1/2,-y+1/2,z,+1
5 -x,-y,-z,+1
6 -x+1/2,y,z+1/2,+1
7 x,-y+1/2,z+1/2,+1
8 x+1/2,y+1/2,-z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x,y,z+1/2,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi1 Bi 0.25000 0.25000 0.12006 1
Se1 Se 0.25000 0.55649 0.30578 1
Cu1 Cu 0.00000 0.00000 0.00000 1
Cu2 Cu 0.25000 0.25000 0.39626 1
Br1 Br 0.25000 0.75000 0.07895 1
O1 O 0.25000 0.11380 0.49580 1
O2 O 0.04100 0.58360 0.37790 1
O3 O 0.25000 0.11590 0.29485 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 0.0 -0.72(2) -0.57(2) mx,my,mz
Cu2 0.0 0.0 0.90(4) 0,0,mz

