#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/31/2021 

data_5yOhtAoR
_audit_creation_date            2021-10-31
_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                    "Mn5 P4 O20 H10"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

_citation_journal_abbrev        "Symmetry"
_citation_journal_volume        13
_citation_page_first            .
_citation_page_last             .
_citation_article_id            1688
_citation_year                  2021
_citation_DOI                   10.3390/sym13091688

loop_
_citation_author_name
"S. Park"
"A. Hartl"
"D. Sheptyakov"
"M. Hoelzel"
"A. Arauzo"

_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     6.17
_experiment_temperature     4.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2+ 1 1 . primary 8 .

_exptl_crystal_magnetic_properties_details
;
NPD
Fully deuterated material
Below 1.86K an incommensurate magnetic phase is reported (see #1.1.134)
Ferrimagnetic on the plane ac
The structure is reported at several temperatures with a significant reorientation of the spins (see other entries).
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
;

_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 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  15.89
_space_group_magn.name_BNS  "C 2'/c' "
_space_group_magn.point_group_name  "2'/m'"
_space_group_magn.point_group_number  "5.5.16"
_cell_length_a                 17.5740(3)
_cell_length_b                 9.1188(2)
_cell_length_c                 9.4946(2)
_cell_angle_alpha              90.00
_cell_angle_beta               96.393(1)
_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,-y,-z,+1 
3 -x,y,-z+1/2,-1 
4 x,-y,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
Mn1 Mn 0.00000 0.39730 0.25000 1
Mn2 Mn 0.31810 0.41110 0.18570 1
Mn3 Mn 0.32500 0.02550 0.13340 1
P1 P 0.41940 0.18130 0.40910 1
P2 P 0.16010 0.23980 0.12850 1
O1 O 0.51250 0.28600 0.08250 1
O2 O 0.42310 0.06680 0.29400 1
O3 O 0.34590 0.27300 0.36770 1
O4 O 0.08300 0.39120 0.44420 1
O5 O 0.33680 0.23750 0.03190 1
O6 O 0.20160 0.09560 0.17330 1
O7 O 0.20160 0.36600 0.21270 1
O8 O 0.07420 0.23230 0.15740 1
O9 O 0.24020 0.07850 0.47030 1
O10 O 0.07650 0.01260 0.35030 1
D1 D 0.02460 0.22210 0.00920 1
D2 D 0.26380 0.15240 0.41430 1
D3 D 0.20240 0.12870 0.52210 1
D4 D 0.06530 0.09640 0.28310 1
D5 D 0.46870 0.45330 0.14060 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
Mn1 0.6(2) 0.0 -3.0(1) mx,0,mz 3.1(2) ? ?
Mn2 1.5(1) 0.1(2) -3.8(1) mx,my,mz 4.3(3) ? ?
Mn3 2.9(1) 0.1(2) 2.48(8) mx,my,mz 3.6(2) ? ?

