#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/13/2022

data_5yOhtAoR
_audit_creation_date            2022-11-13
_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                    "Ca2 Mn1 W1 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  97746
_atomic_positions_source_other               .

_transition_temperature     16
_experiment_temperature     1.9

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mD1+D2+ 2 2 general primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a determination at room temperature
Non-standard setting P12_1/n1 of the parent space group 
See #1.719 for a very different model of this structure
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim physically irreducible irrep along a general direction
The irrep label correspond to the standard setting of the parent space group, according to the indicated transformation
;

_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 [0 1/2 1/2]

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

_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 5.46940
_cell_length_b                 11.30080
_cell_length_c                 15.62440
_cell_angle_alpha              90.00
_cell_angle_beta               90.18
_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 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y+1/2,z+1/2,+1 
3 x,y,z+1/2,-1 
4 x,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
Ca1_1 Ca 0.98770 0.02675 0.12710 1
Ca1_2 Ca 0.51230 0.27675 0.12290 1
Mn1_1 Mn 0.50000 0.00000 0.00000 1
Mn1_2 Mn 0.00000 0.25000 0.25000 1
W1_1 W 0.50000 0.00000 0.25000 1
W1_2 W 0.00000 0.25000 0.00000 1
O1_1 O 0.09690 0.23255 0.11770 1
O1_2 O 0.40310 0.48255 0.13230 1
O2_1 O 0.71410 0.15680 0.02265 1
O2_2 O 0.78590 0.40680 0.22735 1
O3_1 O 0.18200 0.10925 0.47225 1
O3_2 O 0.31800 0.35925 0.77775 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 3.00(11) 1.9(2) 3.4(2) mx,my,mz 4.91(5) ? ?
Mn1_2 -3.00(11) 1.9(2) -3.4(2) mx,my,mz 4.91(5) ? ?

