#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:55:00
# Database entry: 0.94 TeNiO3
# Cif-like file for the case 0.94


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                    'Te Ni O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Dalton Trans."
_citation_journal_volume        40
_citation_page_first            4599
_citation_page_last             4604
_citation_article_id            .
_citation_year                  2011
_citation_DOI                   10.1039/c0dt01752c

loop_
_citation_author_name
"M.J. Martinez-Lope"
"M. Retuerto"
"J.A. Alonso"
"J. Sanchez-Benitez"
"M.T. Fernandez-Diaz"






_atomic_positions_source_database_code_ICSD   182007
_atomic_positions_source_other               .

_transition_temperature     130
_experiment_temperature     2.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
? ? ? ? ? ? ?

_exptl_crystal_magnetic_properties_details
;
NPD
atomic positions from room temperature measurement
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic structure
1-dim irrep active: i.e. equivalence between irrep and magnetic space group assignment.
;

_parent_space_group.name_H-M_alt  'P  n  m  a'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

_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  62.446
_space_group_magn.name_BNS  "P  n'  m'  a"
_space_group_magn.point_group_name  "m'm'm"
_space_group_magn.point_group_number  "8.4.27"
_cell_length_a                 5.95880
_cell_length_b                 7.50280
_cell_length_c                 5.21430
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_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+1/2,-y,z+1/2,+1
3 -x,-y,-z,+1
4 x+1/2,y,-z+1/2,+1
5 x+1/2,-y+1/2,-z+1/2,-1
6 -x,y+1/2,-z,-1
7 -x+1/2,y+1/2,z+1/2,-1
8 x,-y+1/2,z,-1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,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
Te1 Te 0.98570 0.25000 0.98150 1.
Ni1 Ni 0.00000 0.00000 0.50000 1.
O1 O 0.05400 0.25000 0.34240 1.01
O2 O 0.18040 0.06380 0.85830 0.98

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Ni1 0.0 -1.88(5) 0.9(2) mx,my,mz

