#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:15:45
# Database entry: 1.145 Mn3Ni20P6
# Cif-like file for the case 1.145


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                    'Mn3 Ni2 0P6'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Journal of Solid State Chemistry"
_citation_journal_volume        237
_citation_page_first            343
_citation_page_last             384
_citation_article_id            .
_citation_year                  2016
_citation_DOI                   10.1016/j.jssc.2016.02.028

loop_
_citation_author_name
"J. Cedervall"
"P. Beran"
"M. Vennstrom"
"T. Danielsson"
"S. Ronneteg"
"V. Hoglin"
"D. Lindell"
"O. Eriksson"
"G. Andre"
"Y. Andersson"
"P. Nordblad"
"M. Sahlberg"




_atomic_positions_source_database_code_ICSD   72351
_atomic_positions_source_other               .

_transition_temperature     ?
_experiment_temperature     30

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX5+ 6 2 special primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a room temperature measurement
two other phases, one commensurate and one incommensurate, below 29K and 25K respectively, where Mn2 is also ordered.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (7 possible)
;

_parent_space_group.name_H-M_alt  'F  m  -3m'
_parent_space_group.IT_number                       225
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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


_space_group_magn.number_BNS  64.480
_space_group_magn.name_BNS  "C_A  m  c  a"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 11.08500
_cell_length_b                 11.08500
_cell_length_c                 11.08500
_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,y,-z,+1
3 x,-y+1/2,-z+1/2,+1
4 -x,-y+1/2,z+1/2,+1
5 -x,-y,-z,+1
6 x,-y,z,+1
7 -x,y+1/2,z+1/2,+1
8 x,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
3 x,y+1/2,z+1/2,-1
4 x+1/2,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
Mn1 Mn 0.00000 0.00000 0.00000 1
Mn2 Mn 0.25000 0.25000 0.25000 1
Ni1 Ni 0.38290 0.38290 0.38290 1
Ni2_1 Ni 0.00000 0.17450 0.17450 1
Ni2_2 Ni 0.17450 0.00000 0.17450 1
Ni2_3 Ni 0.17450 0.17450 0.00000 1
P1_1 P 0.26470 0.00000 0.00000 1
P1_2 P 0.00000 0.26470 0.00000 1
P1_3 P 0.00000 0.00000 0.26470 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 2.4(2) 0.0 0,my,0
Mn2 0.0 0.0 0.0 mx,0,0

