#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/13/2026
# Submitted by V. Pomjakushin 

data_Fe7_PO4_6_magnetic_25K
_audit_creation_date            2026-03-13
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    "Fe7(PO4)6"
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Fe7 P6 O24"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        65
_citation_page_first            7418
_citation_page_last             7430
_citation_article_id            .
_citation_year                  2026
_citation_DOI                   10.1021/acs.inorgchem.6c00534

loop_
_citation_author_name
"A. Dönni"
"L. Keller"
"V. Yu. Pomjakushin"
"N. Tsujii"
"A. A. Belik"

_temperature_position_structure         60
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  ?
_atomic_positions_source_other               "Rietveld refinement of neutron powder diffraction data"

_transition_temperature     47
_experiment_temperature     25

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mU1+ 1 1 . primary 12 .

_exptl_crystal_magnetic_properties_details
;
NPD (DMC, PSI)
;

_active_magnetic_irreps_details
;
At 25 K, the magnetic structure is described by the propagation vector k1 = (1/2, 0, 1/2) and irrep mU1+.
;

_parent_space_group.name_H-M_alt  'P -1'
_parent_space_group.IT_number                       2
_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  'a+c,-b,2a;1/2,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'


_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_space_group_magn.point_group_name  "-1.1'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 9.13229
_cell_length_b                 9.30538
_cell_length_c                 15.92966
_cell_angle_alpha              74.77760
_cell_angle_beta               42.95663
_cell_angle_gamma              63.40064

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,-y,-z,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 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 Fe 0.00000 0.00000 0.00000 1
Fe2 Fe 0.28100 0.71245 0.76489 1
Fe3 Fe 0.38282 0.88591 0.53496 1
Fe4 Fe 0.04426 0.47094 0.83918 1
P1 P 0.09646 0.16694 0.74865 1
P2 P 0.39880 0.62942 0.41649 1
P3 P 0.22848 0.23329 0.46126 1
O1 O 0.27530 0.75894 0.38224 1
O2 O 0.31200 0.08305 0.61364 1
O3 O 0.25398 0.53491 0.51478 1
O4 O 0.44944 0.71448 0.45835 1
O5 O 0.45746 0.22723 0.40673 1
O6 O 0.06650 0.34615 0.74179 1
O7 O 0.11990 0.07972 0.83457 1
O8 O 0.12016 0.83912 0.70598 1
O9 O -0.01920 0.65754 0.41485 1
O10 O 0.36640 0.49267 0.69720 1
O11 O 0.22574 0.06031 0.48805 1
O12 O 0.21102 0.29457 0.87088 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 1.422 0.633 -2.295 Mx,My,Mz 1.72 ? ?
Fe2 0.645 0.244 -0.969 Mx,My,Mz 0.72 ? ?
Fe3 4.716 0.544 -5.02 Mx,My,Mz 3.73 ? ?
Fe4 5.456 0.356 -5.353 Mx,My,Mz 4.07 ? ?

