#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:07:31
# Database entry: 1.38 Nd2NaOsO6
# Cif-like file for the case 1.38


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                    'Nd2 Na Os O6'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        88
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            014413
_citation_year                  2013
_citation_DOI                   10.1103/physrevb.88.014413

loop_
_citation_author_name
"A.A. Aczel"
"D.E. Bugaris"
"J. Yeon"
"C. de la Cruz"
"H.-C. zur Loye"
"S.E. Nagler"





_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     16.2
_experiment_temperature     4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mD1+D2+ 2 2 general primary . .

_exptl_crystal_magnetic_properties_details
;
NPD
parent space in non-standard P12_1/n1
k-vector given in the non-standard parent setting
k-vector=(0 1/2 1/2) in the standard P121/c1 setting
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (2 possible)
;

_parent_space_group.name_H-M_alt  'P  2_1/n'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'a,b,a+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,-1/2a+1/2b,b;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                 11.0259
_cell_length_b                 11.7864
_cell_length_c                 7.9242
_cell_angle_alpha              90.0000
_cell_angle_beta               90.8715
_cell_angle_gamma              90.0000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -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
3 x+1/2,y,z,-1
4 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
Nd1_1 Nd 0.24090 0.03490 0.25330 1
Nd1_2 Nd 0.00910 0.28490 0.24670 1
Na1_1 Na 0.00000 0.00000 0.00000 1
Na1_2 Na 0.75000 0.25000 0.50000 1
Os1_1 Os 0.00000 0.00000 0.50000 1
Os1_2 Os 0.75000 0.25000 0.00000 1
O1_1 O 0.10430 0.16340 0.05040 1
O1_2 O 0.64570 0.41340 0.44960 1
O2_1 O 0.80775 0.22490 0.23070 1
O2_2 O 0.94225 0.47490 0.26930 1
O3_1 O 0.66900 0.39025 0.06580 1
O3_2 O 0.58100 0.14025 0.43420 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
Nd1_1 0.2(2) 1.16(9) -1.1(1) mx,my,mz
Nd1_2 -0.2(2) 1.16(9) 1.1(1) mx,my,mz
Os1_1 0.0 -0.9(1) 0.0 mx,my,mz
Os1_2 0.0 -0.9(1) 0.0 mx,my,mz

