#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:20:11
# Database entry: 2.15 Mn3Ni20P6
# Cif-like file for the case 2.15


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 Ni20 P6'
_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     29
_experiment_temperature     26

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX5+ 6 2 special primary 2 .
mDT5 12 2 special primary 3 .
mGM4+ 3 3 special secondary 2 no

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a room temperature measurement
two other phases, one commensurate and one incommensurate, above 29K and below 25K respectively.
Above 29K, Mn2 is not ordered
;

_active_magnetic_irreps_details
;

;

_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]
k2 [0 0 1/2]

_parent_space_group.child_transform_Pp_abc  'a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'b,-a,c;0,0,1/4'


_space_group_magn.number_BNS  65.486
_space_group_magn.name_BNS  "C  m  m'  m'  "
_space_group_magn.point_group_name  "m'm'm"
_space_group_magn.point_group_number  "8.4.27"
_cell_length_a                 11.08500
_cell_length_b                 11.08500
_cell_length_c                 22.17000
_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+1/2,+1
3 -x,-y,-z+1/2,+1
4 x,-y,z,+1
5 x,-y,-z+1/2,-1
6 -x,-y,z,-1
7 -x,y,z,-1
8 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_1 Mn 0.00000 0.00000 0.00000 1
Mn1_2 Mn 0.00000 0.50000 0.25000 1
Mn1_3 Mn 0.00000 0.50000 0.75000 1
Mn2_1 Mn 0.25000 0.25000 0.12500 1
Mn2_2 Mn 0.25000 0.25000 0.62500 1
Ni1_1 Ni 0.38290 0.38290 0.19145 1
Ni1_2 Ni 0.61710 0.38290 0.80855 1
Ni1_3 Ni 0.38290 0.88290 0.44145 1
Ni1_4 Ni 0.38290 0.88290 0.94145 1
Ni2_1 Ni 0.00000 0.82550 0.91275 1
Ni2_2 Ni 0.00000 0.82550 0.08725 1
Ni2_3 Ni 0.82550 0.00000 0.91275 1
Ni2_4 Ni 0.82550 0.00000 0.08725 1
Ni2_5 Ni 0.82550 0.82550 0.00000 1
Ni2_6 Ni 0.00000 0.32550 0.16275 1
Ni2_7 Ni 0.82550 0.50000 0.16275 1
Ni2_8 Ni 0.82550 0.32550 0.25000 1
Ni2_9 Ni 0.00000 0.32550 0.66275 1
Ni2_10 Ni 0.82550 0.50000 0.66275 1
Ni2_11 Ni 0.82550 0.32550 0.75000 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 0.13235 1
P1_4 P 0.00000 0.00000 0.86765 1
P1_5 P 0.26470 0.50000 0.25000 1
P1_6 P 0.00000 0.76470 0.25000 1
P1_7 P 0.00000 0.50000 0.38235 1
P1_8 P 0.26470 0.50000 0.75000 1
P1_9 P 0.00000 0.76470 0.75000 1
P1_10 P 0.00000 0.50000 0.88235 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_1 0.0 2.2(3) 0.0 0,my,0
Mn1_2 0.0 -2.2 0.0 0,my,0
Mn1_3 0.0 -2.2 0.0 0,my,0
Mn2_1 0.0 2.7(2) 0.0 mx,my,0
Mn2_2 0.0 -2.7 0.0 mx,my,0

