#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:13:16
# Database entry: 1.117 NaFePO4
# Cif-like file for the case 1.117


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                    'Na Fe P O4'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        52
_citation_page_first            8685
_citation_page_last             8693
_citation_article_id            .
_citation_year                  2013
_citation_DOI                   10.1021/ic400870x

loop_
_citation_author_name
"M. Avdeev"
"Z. Mohamed"
"C.D. Ling"
"J. Lu"
"M. Tamaru"
"A. Yamada"
"P. Barpanda"




_atomic_positions_source_database_code_ICSD   85671
_atomic_positions_source_other               .

_transition_temperature     13
_experiment_temperature     3

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mU2+U3+ 2 2 . primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
Maricite polymorph
;

_active_magnetic_irreps_details
;
k magnetic structure
k-maximal magnetic symmetry (2 possible)
One single physically irreducible active irrep, sum of two conjugate mathematically irreducible ones.
Non-collinear model. The model forces the two symmetry-independent Mn sites to have their x and z spin components coupled with opposite signs.
;

_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 [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  '1/2a-1/2c,b,a;0,0,0'


_space_group_magn.number_BNS  14.82
_space_group_magn.name_BNS  "P_c  2_1/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 17.98000
_cell_length_b                 6.86200
_cell_length_c                 10.09400
_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+1/2,-z,+1
3 -x,-y,-z,+1
4 x+1/2,-y+1/2,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,z,-1
4 x,y,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
Fe1_1 Fe 0.00000 0.00000 0.00000 1
Fe1_2 Fe 0.25000 0.00000 0.25000 1
P1_1 P 0.16210 0.25000 0.01785 1
P1_2 P 0.08790 0.75000 0.26785 1
Na1_1 Na 0.32520 0.25000 0.48520 1
Na1_2 Na 0.92480 0.75000 0.73520 1
O1_1 O 0.18930 0.43170 0.09095 1
O1_2 O 0.06070 0.56830 0.34095 1
O2_1 O 0.19190 0.25000 0.37500 1
O2_2 O 0.05810 0.75000 0.62500 1
O3_1 O 0.07580 0.25000 0.02500 1
O3_2 O 0.17420 0.75000 0.27500 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 2.59(3) 0.0 -2.90(4) mx,my,mz
Fe1_2 -2.59 0.0 -2.9 mx,my,mz

