#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:18:55
# Database entry: 1.180 Na3Co2SbO6
# Cif-like file for the case 1.180


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                    'Na3 Co2 Sb O6'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Journal of Solid State Chemistry"
_citation_journal_volume        243
_citation_page_first            18
_citation_page_last             22
_citation_article_id            .
_citation_year                  2016
_citation_DOI                   10.1016/j.jssc.2016.07.032

loop_
_citation_author_name
"C. Wong"
"M. Avdeev"
"C.D. Ling"




_atomic_positions_source_database_code_ICSD   245538
_atomic_positions_source_other               .

_transition_temperature     8.3
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mV1- 2 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (2 possible)
1-dim small irrep active
Positions and unit cell have been taken from a room temperature entry in the icsd database
The magnetic space group associated with the structure in the reference is inconsistent with its propagation vector. The correct MSG is the one given here.
The orientation of the unit cell in Figure 7 of the reference is inconsistent with the reported propagation vector, and with the basis mode of the active irrep listed in Table 2 of the article. Propagation vector and Table 2 have been assumed to describe the correct structure.
;

_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 0]

_parent_space_group.child_transform_Pp_abc  '2a,2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'c,-1/4a+1/4b,-1/2a-1/2b;1/8,1/8,0'


_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                 10.73620
_cell_length_b                 18.56980
_cell_length_c                 5.63700
_cell_angle_alpha              90.00
_cell_angle_beta               108.51
_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+1/4,-y+1/4,-z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/4,y+3/4,z,+1
3 x+1/2,y+1/2,z,+1
4 x+3/4,y+1/4,z,+1
5 x+3/4,y+3/4,z,-1
6 x,y+1/2,z,-1
7 x+1/4,y+1/4,z,-1
8 x+1/2,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
Co1 Co 0.00000 0.33335 0.00000 1
Sb1 Sb 0.00000 0.00000 0.00000 1
O1_1 O 0.13720 0.17050 0.79710 1
O1_2 O 0.86280 0.17050 0.20290 1
O2 O 0.37315 0.00000 0.20560 1
Na1 Na 0.00000 0.25000 0.50000 1
Na2 Na 0.00000 0.41480 0.50000 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
Co1 0.0 0.0 1.79(4) mx,my,mz

