#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:10:15
# Database entry: 1.66 Fe(ND3)2PO4
# Cif-like file for the case 1.66


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                    'Fe (N D3 )2P 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            104227
_citation_year                  2008
_citation_DOI                   10.1088/0953-8984/20/10/104227

loop_
_citation_author_name
"B.F. Alfonso"
"C. Trobajo"
"M.A. Salvado"
"P. Pertierra"
"S. Garcia-Granda"
"J. Rodriguez-Fernandez"
"M.T. Fernandez-Diaz"
"J.A. Blanco"
"J.R. Garcia"





_atomic_positions_source_database_code_ICSD   160964
_atomic_positions_source_other               .

_transition_temperature     ?
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mB1 2 2 special primary . .

_exptl_crystal_magnetic_properties_details
;
NPD
Parent setting used is non-standard P121/n1. Propagation vector refers to this setting.
Fe site splits into two non-equivalent sites.
;

_active_magnetic_irreps_details
;
k-maximal magnetic symmetry (2 possible, one of them polar).
Only one 2-dim irrep exists: Representation analysis does not introduce any restriction.
;

_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 0]

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


_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S  -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 12.7214
_cell_length_b                 10.0927
_cell_length_c                 7.5690
_cell_angle_alpha              90.00
_cell_angle_beta               92.56
_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

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1_1 Fe 0.62780 0.34220 0.58860 1
Fe1_2 Fe 0.12220 0.84220 0.91140 1
P1_1 P 0.62950 0.66700 0.54600 1
P1_2 P 0.12050 0.16700 0.95400 1
O1_1 O 0.78060 0.84820 0.91660 1
O1_2 O 0.96940 0.34820 0.58340 1
O2_1 O 0.71650 0.67900 0.42000 1
O2_2 O 0.03350 0.17900 0.08000 1
O3_1 O 0.61350 0.78010 0.65880 1
O3_2 O 0.13650 0.28010 0.84120 1
O4_1 O 0.63250 0.53310 0.65880 1
O4_2 O 0.11750 0.03310 0.84120 1
N1_1 N 0.61465 0.14100 0.48680 1
N1_2 N 0.13535 0.64100 0.01320 1
D1_1 D 0.92100 0.37500 0.89970 1
D1_2 D 0.82900 0.87500 0.60030 1
D2_1 D 0.54900 0.13110 0.41680 1
D2_2 D 0.20100 0.63110 0.08320 1
D3_1 D 0.61800 0.07180 0.59300 1
D3_2 D 0.13200 0.57180 0.90700 1
N2_1 N 0.61750 0.39390 0.31770 1
N2_2 N 0.13250 0.89390 0.18230 1
D4_1 D 0.68100 0.97610 0.20100 1
D4_2 D 0.06900 0.47610 0.29900 1
D5_1 D 0.80850 0.56620 0.72060 1
D5_2 D 0.94150 0.06620 0.77940 1
D6_1 D 0.65750 0.82060 0.27100 1
D6_2 D 0.09250 0.32060 0.22900 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
Fe1_1 0.0 2.09(7) -3.05(8) mx,my,mz
Fe1_2 0.0 2.09 -3.05 mx,my,mz

