#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:14:41
# Database entry: 1.127 BiNiO(PO4)
# Cif-like file for the case 1.127


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                    'Bi Ni O (P O4 )'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        20
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            415211
_citation_year                  2008
_citation_DOI                   10.1088/0953-8984/20/41/415211

loop_
_citation_author_name
"O. Mentre"
"F. Bouree"
"J. Rodriguez-Carvajal"
"A.E. Jazouli"
"N.E. Khayati"
"E.M. Ketatni"




_atomic_positions_source_database_code_ICSD   79857
_atomic_positions_source_other               .

_transition_temperature     17.5
_experiment_temperature     1.5

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

_exptl_crystal_magnetic_properties_details
;
NPD
positional structure from a icsd file at room temperature
non standard setting (P2_1/n) for parent space group
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep active: in this case, equivalence between the MSG assignment and the irrep
k vector given in the non-standard setting P2_1/n
;

_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 0 1/2]

_parent_space_group.child_transform_Pp_abc  '2a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '2a+c,-b,3/2a+1/2c;1/4,0,0'


_space_group_magn.number_BNS  14.80
_space_group_magn.name_BNS  "P_a  2_1/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 14.33280
_cell_length_b                 11.20600
_cell_length_c                 10.34640
_cell_angle_alpha              90.00
_cell_angle_beta               107.28
_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+1/4,y+1/2,-z+1/4,+1
3 -x+1/2,-y,-z,+1
4 x+3/4,-y+1/2,z+1/4,+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
Bi1 Bi 0.09569 0.09956 0.05482 1
Ni1 Ni 0.40685 0.08050 0.18510 1
P1 P 0.01085 0.34750 0.10970 1
O1 O 0.16925 0.91720 0.02365 1
O2 O 0.49265 0.22210 0.15690 1
O3 O 0.41470 0.41760 0.05655 1
O4 O 0.24205 0.47580 0.12250 1
O5 O 0.30530 0.17180 0.24280 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
Ni1 -0.54(3) 0.33(4) 1.89(3) mx,my,mz

