#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:14:29
# Database entry: 1.123 Cu3Y(SeO3)2O2Cl
# Cif-like file for the case 1.123


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 Y (Se O3 )2O2 Cl'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        90
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            214417
_citation_year                  2014
_citation_DOI                   10.1103/PhysRevB.90.214417

loop_
_citation_author_name
"K.V. Zakharov"
"E.A. Zvereva"
"P.S. Berdonosov"
"E.S. Kuznetsova"
"V.A. Dolgikh"
"L. Clark"
"C. Black"
"P. Lightfoot"
"W. Kockelmann"
"Z.V. Pchelkina"
"S.V. Streltsov"
"O.S. Volkova"
"A.N. Vasiliev"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     35
_experiment_temperature     5

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

_exptl_crystal_magnetic_properties_details
;
NPD
atomic positions from a measurement at 280K
similar magnetic structure reported in Cu3Bi(SeO3)2O2Br (see entry #1.122)
;

_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                 6.29910
_cell_length_b                 9.44110
_cell_length_c                 13.94480
_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
Y1 Y 0.25 0.25 0.13300 1
Cu1 Cu 0.00000 0.00000 0.00000 1
Cu2 Cu 0.25000 0.25000 0.39775 1
Se1 Se 0.25000 0.56050 0.29495 1
Cl1 Cl 0.25000 0.75000 0.07325 1
O1 O 0.25000 0.11030 0.49845 1
O2 O 0.03970 0.58810 0.36865 1
O3 O 0.25000 0.11930 0.28740 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 0.11(1) 0.40(2) mx,my,mz
Cu2 0.0 0.0 -1.04(4) 0,0,mz

