#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/12/2022

data_5yOhtAoR
_audit_creation_date            2022-11-12
_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                    "Sr2 Mn1 Mo1 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        14
_citation_page_first            8817
_citation_page_last             8830
_citation_article_id            .
_citation_year                  2002
_citation_DOI                   10.1088/0953-8984/14/38/306

loop_
_citation_author_name
"A. Munoz"
"J. A. Alonso"
"M. T. Casais"
"M. J. Martinez-Lope"
"M. T. Fernandez-Diaz"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  97744
_atomic_positions_source_other               .

_transition_temperature     12
_experiment_temperature     1.8

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY1- 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a determination at room temperature
Non-standard setting of the parent space group P12_1/n1
Other possible models corresponding to the second possible irrep, or collinear models involving both irreps could fit similarly well the data. This solution is considered in the paper as the first possible choice by analogy with Ca2MnWO6.
;

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

_parent_space_group.name_H-M_alt  'P 2_1/n'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'a,b,-a+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  '2a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,-1/2a+1/2c;1/4,0,0'

_space_group_magn.number_BNS  14.80
_space_group_magn.name_BNS  "P_a 2_1/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 11.33420
_cell_length_b                 5.65370
_cell_length_c                 15.99380
_cell_angle_alpha              90.00
_cell_angle_beta               89.93
_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+1/4,y+1/2,-z+1/4,+1 
3 -x+1/2,-y,-z,+1 
4 x+3/4,-y+1/2,z+1/4,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y,z+1/2,+1 
3 x+1/2,y,z,-1 
4 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
Sr1 Sr 0.49810 0.01760 0.12490 1
Mn1 Mn 0.25000 0.00000 0.00000 1
Mo1 Mo 0.25000 0.00000 0.25000 1
O1 O 0.02730 0.49370 0.11815 1
O2 O 0.36820 0.28910 0.01405 1
O3 O 0.10340 0.23280 0.48645 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 1.7(3) 3.5(3) 1.5(5) mx,my,mz 4.17(6) ? ?

