#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:49:33
# Database entry: 0.35 Cu2OSeO3
# Cif-like file for the case 0.35


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                    'Cu2 O Se O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        78
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            094416
_citation_year                  2008
_citation_DOI                   10.1103/physrevb.78.094416

loop_
_citation_author_name
"J.-W.G. Bos"
"C.V. Colin"
"T.T.M. Palstra"






_atomic_positions_source_database_code_ICSD   60652
_atomic_positions_source_other               .

_transition_temperature     60
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4 3 3 special primary . .

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
mGM1 possible secondary irrep
non maximal magnetic symmetry
;

_parent_space_group.name_H-M_alt  'P  2_13'
_parent_space_group.IT_number                       198
_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,b-c,a+b+c;0,0,0'


_space_group_magn.number_BNS  146.10
_space_group_magn.name_BNS  "R  3"
_space_group_magn.point_group_name  "3"
_space_group_magn.point_group_number  "16.1.60"
_cell_length_a                 8.92500
_cell_length_b                 8.92500
_cell_length_c                 8.92500
_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 z,x,y,+1
3 y,z,x,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,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_1 Cu 0.88600 0.88600 0.88600 1
Cu1_2 Cu 0.61400 0.11400 0.38600 1
Cu2_1 Cu 0.13350 0.12110 0.87190 1
Cu2_2 Cu 0.36650 0.87890 0.37190 1
Cu2_3 Cu 0.86650 0.62110 0.62810 1
Cu2_4 Cu 0.63350 0.37890 0.12810 1
O1_1 O 0.01050 0.01050 0.01050 1
O1_2 O 0.48950 0.98950 0.51050 1
O2_1 O 0.76210 0.76210 0.76210 1
O2_2 O 0.73790 0.23790 0.26210 1
Se1_1 Se 0.45900 0.45900 0.45900 1
Se1_2 Se 0.04100 0.54100 0.95900 1
O3_1 O 0.26990 0.48340 0.47060 1
O3_2 O 0.23010 0.51660 0.97060 1
O3_3 O 0.73010 0.98340 0.02940 1
O3_4 O 0.76990 0.01660 0.52940 1
Se2_1 Se 0.21130 0.21130 0.21130 1
Se2_2 Se 0.28870 0.78870 0.71130 1
O4_1 O 0.27100 0.18920 0.03130 1
O4_2 O 0.22900 0.81080 0.53130 1
O4_3 O 0.72900 0.68920 0.46870 1
O4_4 O 0.77100 0.31080 0.96870 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_1 0.35 0.35 0.35 mx,mx,mx
Cu1_2 0.35 0.35 0.35 mx,my,mz
Cu2_1 -0.35 -0.35 -0.35 mx,my,mz
Cu2_2 -0.35 -0.35 -0.35 mx,my,mz
Cu2_3 -0.35 -0.35 -0.35 mx,my,mz
Cu2_4 -0.35 -0.35 -0.35 mx,my,mz

