#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:09:48
# Database entry: 1.57 CuMnO2
# Cif-like file for the case 1.57


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 Mn O2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        80
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            094410
_citation_year                  2009
_citation_DOI                   10.1103/physrevb.80.094410

loop_
_citation_author_name
"F. Damay"
"M. Poienar"
"C. Martin"
"A. Maignan"
"J. Rodriguez-Carvajal"
"G. Andre"
"J.P. Doumerc"





_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     65
_experiment_temperature     10

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

_exptl_crystal_magnetic_properties_details
;
NPD
The superposition of a second moment configuration with a propagation vector (-1/2,1/2,0) is reported
The magnetic ordering breaks the symmetry into triclinic. A triclinic distortion of the unit cell is observed.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (1 possible)
;

_parent_space_group.name_H-M_alt  'C  2/m'
_parent_space_group.IT_number                       12
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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


_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S  -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 11.1614
_cell_length_b                 5.7598
_cell_length_c                 11.7850
_cell_angle_alpha              90.18(2)
_cell_angle_beta               103.98(1)
_cell_angle_gamma              89.81(1)

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -x,-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,y+1/2,z+1/2,+1
3 x+1/4,y+1/4,z,+1
4 x+1/4,y+3/4,z+1/2,+1
5 x+1/2,y,z+1/2,+1
6 x+1/2,y+1/2,z,+1
7 x+3/4,y+1/4,z+1/2,+1
8 x+3/4,y+3/4,z,+1
9 x+1/4,y+3/4,z,-1
10 x+1/4,y+1/4,z+1/2,-1
11 x+1/2,y,z,-1
12 x+1/2,y+1/2,z+1/2,-1
13 x+3/4,y+3/4,z+1/2,-1
14 x+3/4,y+1/4,z,-1
15 x,y,z+1/2,-1
16 x,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 Cu1+ 0.00000 0.25000 0.25000 1
Mn1 Mn3+ 0.00000 0.00000 0.00000 1
O1 O 0.2031 -0.006 0.0893 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
Mn1 2.94(3) 0.0 1.76(6) mx,my,mz

