#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:54:41
# Database entry: 0.86 KMn4(PO4)3
# Cif-like file for the case 0.86


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                    'K Mn4 (P O4 )3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Chem. Eur. J."
_citation_journal_volume        14
_citation_page_first            10829
_citation_page_last             10838
_citation_article_id            .
_citation_year                  2008
_citation_DOI                   10.1002/chem.200800763

loop_
_citation_author_name
"M. Lopez"
"A. Daidouh"
"C. Pico"
"J. Rodriguez-Carvajal"
"M. Veiga"






_atomic_positions_source_database_code_ICSD   246135
_atomic_positions_source_other               .

_transition_temperature     10
_experiment_temperature     2

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

_exptl_crystal_magnetic_properties_details
;
NPD
non-standard parent setting Pnam
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic structure
1-dim active irrep
Pna'm label in the setting used
;

_parent_space_group.name_H-M_alt  'P  n  a  m'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  'a,c,-b;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,c,-b;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                 9.98510
_cell_length_b                 16.04980
_cell_length_c                 6.55840
_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
3 -x+1/2,y+1/2,z+1/2,+1
4 x,y,-z+1/2,+1
5 x+1/2,-y+1/2,-z+1/2,-1
6 -x,-y,z+1/2,-1
7 -x,-y,-z,-1
8 x+1/2,-y+1/2,z,-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
K1 K 0.23690 0.28320 0.25000 1
Mn1 Mn 0.46850 0.86660 0.25000 1
Mn2 Mn 0.07450 0.87490 0.25000 1
Mn3 Mn 0.24610 0.05050 0.00250 1
P1 P 0.02440 0.43820 0.25000 1
P2 P 0.44800 0.44760 0.25000 1
P3 P 0.29640 0.72260 0.25000 1
O1 O 0.11630 0.52010 0.25000 1
O2 O 0.37530 0.02650 0.25000 1
O3 O 0.05050 0.38931 0.06100 1
O4 O 0.10590 0.05210 0.25000 1
O5 O 0.40200 0.53900 0.25000 1
O6 O 0.39330 0.40765 0.05770 1
O7 O 0.25370 0.81490 0.25000 1
O8 O 0.24470 0.67680 0.05870 1
O9 O 0.44820 0.72780 0.25000 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
Mn1 0.0 0.0 4.43 0,0,mz
Mn2 0.0 0.0 -4.21 0,0,mz
Mn3 0.0 0.0 -4.57 mx,my,mz

