#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:10:35
# Database entry: 1.73 CaV2O4
# Cif-like file for the case 1.73


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                    'Ca V2 O4'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        79
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            180409R
_citation_year                  2009
_citation_DOI                   10.1103/physrevb.79.180409

loop_
_citation_author_name
"O. Pieper"
"B. Lake"
"A. Daoud-Aladine"
"M. Reehuis"
"K. Prokes"
"B. Klemke"
"K. Kiefer"
"J.Q. Yan"
"A. Niazi"
"D.C. Johnston"
"A. Honecker"





_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     51-78
_experiment_temperature     10

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

_exptl_crystal_magnetic_properties_details
;
NSD
Synchrotron for the atomic positions.
see also O. Pieper PhD Thesis (T.U. Berlin).
non-standard setting P21/n11 for parent: same setting as the one of the Pnam room-temperature phase (also non-standard).
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim active irrep
mY1+ label refers to parent in a standard setting P121/c1, with k1=(1/2 0 0).
;

_parent_space_group.name_H-M_alt  'P  2_1/n  11'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'b,a,-b-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  '-c,a,-1/2b+1/2c;0,0,0'


_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                 9.19568
_cell_length_b                 21.3614
_cell_length_c                 5.99496
_cell_angle_alpha              90.755
_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+3/4,-z+1/4,+1
3 -x,-y,-z,+1
4 -x+1/2,y+3/4,z+1/4,+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 Ca 0.75573 0.327415 0.12500 1
V1 V 0.43239 0.30578 0.12500 1
V2 V 0.41978 0.052345 0.12500 1
O1 O 0.20929 0.08211 0.12500 1
O2 O 0.11971 0.237825 0.12500 1
O3 O 0.52062 0.390625 0.12500 1
O4 O 0.41834 0.213755 0.12500 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
V1 0.22(2) 0.90(2) -0.25(4) mx,my,mz
V2 -0.26(1) 0.97(1) 0.18(3) mx,my,mz

