#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:48:16
# Database entry: 0.23 Ca3Mn2O7
# Cif-like file for the case 0.23


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                    'Ca3 Mn2 O7'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "J. Phys. Cond. Matter"
_citation_journal_volume        16
_citation_page_first            5339
_citation_page_last             ?
_citation_article_id            .
_citation_year                  2004
_citation_DOI                   10.1088/0953-8984/16/29/023

loop_
_citation_author_name
"M.V. Lobanov"
"M. Greenblatt"
"E. ad N Caspi"
"J.D. Jorgensen"
"D.V. Sheptyakov"
"B.H. Toby"
"C.E. Botez"
"P.W. Stephens"






_atomic_positions_source_database_code_ICSD   55666
_atomic_positions_source_other               .

_transition_temperature     110
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
? ? ? ? ? . .

_exptl_crystal_magnetic_properties_details
;
NPD, SXD
;

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

_parent_space_group.name_H-M_alt  'C  m  c  2_1'
_parent_space_group.IT_number                       36
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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


_space_group_magn.number_BNS  36.174
_space_group_magn.name_BNS  "C  m'  c  2_1'"
_space_group_magn.point_group_name  "m'm2'"
_space_group_magn.point_group_number  "7.3.22"
_cell_length_a                 19.44620
_cell_length_b                 5.24530
_cell_length_c                 5.23990
_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

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
Ca1 Ca 0.50000 0.75200 0.74400 1
Ca2 Ca 0.31350 0.75300 0.77500 1
Mn1 Mn 0.09740 0.75300 0.75000 1
O1 O 0.00000 0.70000 0.75600 1
O2 O 0.08820 0.03910 -0.03900 1
O3 O 0.10440 0.53380 0.02700 1
O4 O 0.19520 0.78070 0.74700 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 2.67 0.0 0.0 mx,my,mz

