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test.cif
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test.cif
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###############################################################################
# Choithrani, R.;Rao, M.N.;Chaplot, S.L.;Gaur, N.K.;Singh, R.K. (2011)
# Journal of Magnetism and Magnetic Materials 323, 1627-1635
# Structural and phonon dynamical properties of perovskite manganites: \
#(Tb, Dy, Ho) Mn O3
#
# CIF by ICSD-for-WWW, Copyright 2003 FIZ-Karlsruhe & A.W.Hewat ([email protected])
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################
data_180805-ICSD
_database_code_ICSD 180805
_audit_creation_date 2011-08-01
_chemical_name_systematic
'Holmium manganate(III)'
_chemical_formula_structural
'Ho (Mn O3)'
_chemical_formula_sum
'Ho1 Mn1 O3'
_publ_section_title
'Ho1 Mn1 O3'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Magnetism and Magnetic Materials' 2011 323 1627 1635 JMMMDC
loop_
_publ_author_name
Choithrani, R.;Rao, M.N.;Chaplot, S.L.;Gaur, N.K.;Singh, R.K.
_cell_length_a 5.779
_cell_length_b 7.441
_cell_length_c 5.213
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 224.17
_cell_formula_units_Z 4.000
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+1/2, y, -z+1/2'
2 'x, -y+1/2, z'
3 '-x+1/2, y+1/2, z+1/2'
4 '-x, -y, -z'
5 '-x+1/2, -y, z+1/2'
6 '-x, y+1/2, -z'
7 'x+1/2, -y+1/2, -z+1/2'
8 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ho3+ 3.
Mn3+ 3.
O2- -2.
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ho1 Ho3+ 4 c 0.093 0.250 0.984 0.0 1.
Mn1 Mn3+ 4 a 0 0 0 0.0 1.
O1 O2- 4 c 0.441 0.250 0.136 0.0 1.
O2 O2- 8 d 0.330 0.068 0.686 0.0 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ho1 Ho3+ 0. 0. 0. 0 0 0
Mn1 Mn3+ 0. 0. 0. 0 0 0
O1 O2- 0. 0. 0. 0 0 0
O2 O2- 0. 0. 0. 0 0 0
#End of data_180805-ICSD