#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:54:44
# Database entry: 0.87 NaFePO4
# Cif-like file for the case 0.87


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   169118
_atomic_positions_source_other               .

_transition_temperature     50
_experiment_temperature     3

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

_exptl_crystal_magnetic_properties_details
;
NPD
Triphylite polymorph
;

_active_magnetic_irreps_details
;
k magnetic structure
k-maximal magnetic symmetry (8 possible)
1-dim active irrep. One to one correspondence between the irrep and the magnetic space group.
collinearity along a is symmetry protected. Canting is not symmetry allowed
;

_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  62.445
_space_group_magn.name_BNS  "P  n  m  a'  "
_space_group_magn.point_group_name  "m'mm"
_space_group_magn.point_group_number  "8.3.26"
_cell_length_a                 10.40630
_cell_length_b                 6.21870
_cell_length_c                 4.94690
_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+1/2,y+1/2,z+1/2,+1
4 x,-y+1/2,z,+1
5 x+1/2,-y+1/2,-z+1/2,-1
6 -x,y+1/2,-z,-1
7 -x,-y,-z,-1
8 x+1/2,y,-z+1/2,-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
Na1 Na 0.00000 0.00000 0.00000 1.003
Fe1 Fe 0.21300 0.25000 0.48630 1.
P1 P 0.39170 0.25000 0.94260 1.
O1 O 0.38600 0.25000 0.25240 1.
O2 O 0.03150 0.25000 0.66110 1.
O3 O 0.17550 0.94460 0.31180 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 0.0 -4.55(5) 0.0 0,my,0

