#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:16:16
# Database entry: 1.154 NaFeSi2O6
# Cif-like file for the case 1.154


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 Si2 O6'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        91
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            214415
_citation_year                  2015
_citation_DOI                   10.1103/PhysRevB.91.214415

loop_
_citation_author_name
"Baum, M"

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     9
_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
positions from a 1.8K measurement
This commensurate phase only appears only in synthetic samples and coexists with the incommensurate phases reported for the natural samples (see entries #1.1.36 and #1.1.37).
Fe moment: 1.7(1) with an angle 11(8) with respect to the c direction. Moment components given here approximately complying with the moment modulus and direction reported in the reference.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep active: equivalent to MSG assignment
;

_parent_space_group.name_H-M_alt  'C  2/c'
_parent_space_group.IT_number                       15
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 1 0]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a-2c,-b,-a+c;0,0,0'


_space_group_magn.number_BNS  14.84
_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                 9.66180
_cell_length_b                 8.79330
_cell_length_c                 5.29460
_cell_angle_alpha              90.00
_cell_angle_beta               107.33
_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+1/2,+1
3 -x,-y,-z,+1
4 x+1/2,-y+1/2,z+1/2,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,y+1/2,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 0.30020 0.25000 1
Fe1 Fe 0.00000 0.89940 0.25000 1
Si1 Si 0.29050 0.09030 0.23790 1
O1 O 0.11370 0.07960 0.13840 1
O2 O 0.35950 0.25510 0.30410 1
O3 O 0.35260 0.00890 0.01050 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 0.3 0.0 1.8 mx,0,mz

