#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/29/2021 19:23:11

data_5yOhtAoR
_audit_creation_date            2021-09-29
_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                    "N H4 Fe2 F6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Solid State Communications"
_citation_journal_volume        53
_citation_page_first            559
_citation_page_last             563
_citation_article_id            .
_citation_year                  1985
_citation_DOI                   10.1016/0038-1098(85)90192-9

loop_
_citation_author_name
"G. Ferey"
"M. Leblanc"
"R. De Pape"
"J. Pannetier"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     19
_experiment_temperature     4.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+ 1 1 . primary 4 .

_exptl_crystal_magnetic_properties_details
;
NPD
;

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

_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  62.441
_space_group_magn.name_BNS  "P n m a"
_space_group_magn.point_group_name  "mmm"
_space_group_magn.point_group_number  "8.1.24"
_cell_length_a                 7.021(1)
_cell_length_b                 7.441(1)
_cell_length_c                 10.007(2)
_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+1/2,+1 
3 -x,y+1/2,-z,+1 
4 -x+1/2,-y,z+1/2,+1 
5 -x,-y,-z,+1 
6 -x+1/2,y+1/2,z+1/2,+1 
7 x,-y+1/2,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
N1 N -0.0046(9) 0.25000 0.6174(7) 1
H1 H -0.0324(25) 0.25 0.5308(19) 1
H2 H 0.1337(30) 0.25 0.6018(21) 1
H3 H -0.0468(18) 0.1498(12) 0.6598(12) 1
Fe1 Fe 0.00000 0.00000 0.00000 1
Fe2 Fe 0.1975(8) 0.25 0.2682(7) 1
F1 F 0.9448(11) 0.25 0.3385(11) 1
F2 F 0.0627(11) 0.25 0.9760(11) 1
F3 F 0.1246(5) 0.4882(13) 0.1692(7) 1
F4 F 0.7665(8) 0.4405(16) 0.0832(7) 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
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Fe1 3.86(7) 1.00(9) 1.07(10) mx,my,mz 4.13(8) ? ?
Fe2 0.0 3.12(9) 0.0 0,my,0 3.12(9) ? ?

