#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:10:04
# Database entry: 1.62 CuO
# Cif-like file for the case 1.62


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 O'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "J. Phys. C: Solid State Phys."
_citation_journal_volume        21
_citation_page_first            2917
_citation_page_last             2929
_citation_article_id            .
_citation_year                  1988
_citation_DOI                   10.1088/0022-3719/21/15/023

loop_
_citation_author_name
"J.B. Forsyth"
"P.J. Brown"
"B.M. Wanklyn"





_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     213
_experiment_temperature     60

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mB2 2 1 special primary . .

_exptl_crystal_magnetic_properties_details
;
SND
propagation vector can also be chosen as (1/2,0,1/2)
Both Cu and O are in general positions of the magnetic space group and their there coordinates are symmetry-free.
see also PHYSICAL REVIEW B 38, 174 (1988) and  PHYSICAL REVIEW B 39, 4343 (1989)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible, only 2 ithout disordered Cu sites)
;

_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 [1/2 0 -1/2]

_parent_space_group.child_transform_Pp_abc  '2a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,-3/2a+1/2c;1/4,0,0'


_space_group_magn.number_BNS  14.80
_space_group_magn.name_BNS  "P_a  2_1/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 9.354
_cell_length_b                 3.423
_cell_length_c                 10.252
_cell_angle_alpha              90.00
_cell_angle_beta               99.72
_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+3/4,y+1/2,-z+1/4,+1
3 -x+1/2,-y,-z,+1
4 x+1/4,-y+1/2,z+1/4,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,y,z+1/2,+1
3 x+1/2,y,z,-1
4 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
Cu1 Cu2+ 0.12500 0.25000 0.00000 1
O1 O 0.00000 0.4188(3) 0.12500 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 0.65(3) 0.0 mx,my,mz

