#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:05:40
# Database entry: 1.10 Na2IrO3
# Cif-like file for the case 1.10


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                    'Na2 Ir O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        85
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            180403(R)
_citation_year                  2012
_citation_DOI                   10.1103/physrevb.85.180403

loop_
_citation_author_name
"F. Ye"
"S. Chi"
"H. Cao"
"B.C. Chakoumakos"
"J.A. Fernandez-Baca"
"R. Custelcean"
"T.F. Qi"
"O.B. Korneta"
"G. Cao"





_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     18.1(2)
_experiment_temperature     ?

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM2- 1 1 . primary . .

_exptl_crystal_magnetic_properties_details
;
NSD
other reference: Phys. Rev. B (2011) 220403(R)
Na/Ir partial occupancies of Ir1 and Na1 sites. symmetry-forced zero moment for Ir at Na1 sites
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (from 4 possible)
Discussed zigzag and stripe models correspond to 2 of the 4 possible
k-maximal symmetries (or 1-dim irreps). The other two k-maximal symmetries allow only spins along the monoclinic axis.
;

_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 [0 1 1/2]

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


_space_group_magn.number_BNS  12.63
_space_group_magn.name_BNS  "C_c  2/m"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 5.3190
_cell_length_b                 9.2150
_cell_length_c                 11.0720
_cell_angle_alpha              90.00
_cell_angle_beta               108.67
_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,y,-z+1/2,+1
3 -x,-y,-z+1/2,+1
4 x,-y,z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,y+1/2,z+1/2,+1
3 x,y,z+1/2,-1
4 x+1/2,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
Ir1 Ir 0 0.3332 0 0.823
Na4 Na 0 0.3332 0 0.177
Na1 Na 0 0 0 0.646
Ir2 Ir 0 0 0 0.354
Na2 Na 0 0.8363 0.25 1.0000
Na3 Na 0 0.5 0.25 1.0000
O1 O 0.259 0.3294 0.396 1.0000
O2 O 0.27 0 0.396 1.0000

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Ir1 0.22(1) 0.0 0.0 mx,0,mz
Ir2 0 0 0 0,0,0

