#Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 06/08/2018 11:23:25
# Database entry: 1.68 NaNdFeWO6
# Cif-like file for the case 1.68


data_5yOhtAoR
_audit_creation_date            2018-06-08
_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                    'Na Nd Fe W O6'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        52
_citation_page_first            12482
_citation_page_last             12491
_citation_article_id            .
_citation_year                  2013
_citation_DOI                   10.1021/ic401491y

loop_
_citation_author_name
"M. Retuerto"
"M.R. Li"
"A. Ignatov"
"M. Croft"
"K.V. Ramanujachary"
"S. Chi"
"J.P. Hodges"
"W. Dachraoui"
"J. Hadermann"
"T.T. Tran"
"P.S. Halasyamani"
"C.P. Grams"
"J. Hemberger"
"M. Greenblatt"





_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               "."

_transition_temperature     25
_experiment_temperature     4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mA1 1 1 . primary ? ?
mA2 1 1 . primary ? ?

_exptl_crystal_magnetic_properties_details
;
NPD
spin configuration refined without apparently having considered an irrep decomposition or any symmetry.
spin configuration reported breaks the binary axis and reduces symmetry to triclinic.
;

_active_magnetic_irreps_details
;
Low symmetry model: both possible irreps simultaneously active.
alternative possible models with a single irrep are not mentioned rising doubts about the model.
Fe ordering according to irrep mA1
Nd ordering according to irrep mA2
;

_parent_space_group.name_H-M_alt  'P  2_1'
_parent_space_group.IT_number                       4
_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  '1/2a-1/2c,b,c;0,0,0'


_space_group_magn.number_BNS  1.3
_space_group_magn.name_BNS  "P_S  1"
_space_group_magn.point_group_name  "11'"
_space_group_magn.point_group_number  "1.2.2"
_cell_length_a                 10.98760
_cell_length_b                 5.51370
_cell_length_c                 15.76720
_cell_angle_alpha              90.00
_cell_angle_beta               90.20
_cell_angle_gamma              90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 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,z+1/2,+1
3 x,y,z+1/2,-1
4 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
Na1_1 Na 0.13050 0.51110 0.25860 1
Na1_2 Na 0.86950 0.01110 0.74140 1
Nd1_1 Nd 0.12215 0.55200 0.00130 1
Nd1_2 Nd 0.87785 0.05200 0.99870 1
Fe1_1 Fe 0.12450 0.00360 0.37225 1
Fe1_2 Fe 0.87550 0.50360 0.62775 1
W1_1 W 0.12700 0.01810 0.13280 1
W1_2 W 0.87300 0.51810 0.86720 1
O1_1 O 0.02350 0.27800 0.09695 1
O1_2 O 0.97650 0.77800 0.90305 1
O2_1 O 0.01000 0.29600 0.40170 1
O2_2 O 0.99000 0.79600 0.59830 1
O3_1 O 0.27150 0.20000 0.13855 1
O3_2 O 0.72850 0.70000 0.86145 1
O4_1 O 0.22200 0.72500 0.14065 1
O4_2 O 0.77800 0.22500 0.85935 1
O5_1 O 0.16770 0.00300 0.00205 1
O5_2 O 0.83230 0.50300 0.99795 1
O6_1 O 0.08580 0.03800 0.24415 1
O6_2 O 0.91420 0.53800 0.75585 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 2.7(4) 0.0 0.0 mx,my,mz
Nd1_2 2.7(4) 0.0 0.0 mx,my,mz
Fe1_1 -1.8(3) 2.2(2) 0.0 mx,my,mz
Fe1_2 1.8(3) 2.2(2) 0.0 mx,my,mz

