#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:07:37
# Database entry: 1.40 SrNdFeO4
# Cif-like file for the case 1.40


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                    'Sr Nd Fe O4'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        16
_citation_page_first            1823
_citation_page_last             1836
_citation_article_id            .
_citation_year                  2004
_citation_DOI                   10.1088/0953-8984/16/10/014

loop_
_citation_author_name
"S. Oyama"
"M. Wakeshima"
"Y. Hinatsu"
"K. Ohoyama"





_atomic_positions_source_database_code_ICSD   164483
_atomic_positions_source_other               .

_transition_temperature     360
_experiment_temperature     40

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX4+ 2 1 . primary . .

_exptl_crystal_magnetic_properties_details
;
structure proposed from magnetic properties (no diffraction)
magnetic phase from 360K down to a spin reorientation transition at 36K
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (6 possible)
;

_parent_space_group.name_H-M_alt  'I  4/m  m  m'
_parent_space_group.IT_number                       139
_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  'a+b,-a+b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'c,a,b;3/4,0,1/4'


_space_group_magn.number_BNS  66.500
_space_group_magn.name_BNS  "C_A  c  c  m"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 5.4435
_cell_length_b                 5.4435
_cell_length_c                 12.4822
_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 x,-y+1/2,-z+1/2,+1
3 -x+1/2,-y+1/2,z,+1
4 -x+1/2,y,-z+1/2,+1
5 -x+1/2,-y,-z+1/2,+1
6 -x+1/2,y+1/2,z,+1
7 x,y+1/2,-z+1/2,+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,z+1/2,+1
3 x+1/2,y+1/2,z,-1
4 x,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
Sr1_1 Sr 0.50000 0.00000 0.85910 0.5000
Nd1_1 Nd 0.50000 0.00000 0.85910 0.5000
Fe1_1 Fe 0.50000 0.50000 0.00000 1.0000
O1_1 O 0.75000 0.25000 0.00000 1.0000
O2_1 O 0.50000 0.00000 0.67090 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
Nd1_1 0.0 0.0 0.0 0,my,0
Fe1_1 0.0 4.11(9) 0.0 0,my,0

