#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:06:00
# Database entry: 1.12 BaNd0.9Y0.1MoO6
# Cif-like file for the case 1.12


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                    'Ba Nd0 .9Y0 .1Mo O6'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Journal ofSolid State Chemistry"
_citation_journal_volume        200
_citation_page_first            215
_citation_page_last             220
_citation_article_id            .
_citation_year                  2013
_citation_DOI                   10.1016/j.jssc.2013.01.023

loop_
_citation_author_name
"O.M. Collins"
"E.J. Cussen"





_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     15
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM1+ 1 1 . primary . .

_exptl_crystal_magnetic_properties_details
;
NPD
one atomic position (Mo1) corrected
;

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

_parent_space_group.name_H-M_alt  'I  4/m'
_parent_space_group.IT_number                       87
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1 1 1]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'


_space_group_magn.number_BNS  83.50
_space_group_magn.name_BNS  "P_I  4/m"
_space_group_magn.point_group_name  "4/m1'"
_space_group_magn.point_group_number  "11.2.36"
_cell_length_a                 5.9725
_cell_length_b                 5.9725
_cell_length_c                 8.5821
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              90.0000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -y,x,z,+1
3 y,-x,z,+1
4 -x,-y,z,+1
5 -x,-y,-z,+1
6 y,-x,-z,+1
7 -y,x,-z,+1
8 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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba1 Ba 0.00000 0.50000 0.75000 1
Mo1 Mo 0.00000 0.00000 0.50000 1
Nd1 Nd 0.00000 0.00000 0.00000 1
O1 O 0.00000 0.00000 0.26600 1
O2 O 0.73500 0.80700 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
Mo1 0.0 0.0 0.11(3) 0,0,mz
Nd1 0.0 0.0 2.90(4) 0,0,mz

