#------------------------------------------------------------------------------
#$Date: 2012-04-11 10:25:28 +0100 (Wed, 11 Apr 2012) $
#$Revision: 52409 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004018
loop_
_publ_author_name
'Bordet, P.'
'Capponi, J.J.'
'Chaillout, C.'
'Chateigner, D.'
'Chenavas, J.'
'Fournier, T.'
'Hodeau, J.L.'
'Marezio, M.'
'Perroux, M.'
'Thomas, G.'
'Varela, A.'
_publ_section_title
;
 High pressure synthesis and structural study of R2CuO4 compounds with
 R=Y,Tb,Dy,Ho,Er,Tm
;
_journal_name_full               'Physica C'
_journal_page_first              178
_journal_page_last               188
_journal_volume                  193
_journal_year                    1992
_chemical_formula_structural     'Tm2 Cu O4'
_chemical_formula_sum            'Cu O4 Tm2'
_chemical_name_systematic        'Thulium copper oxide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_creation_method           Chateigner
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.83
_cell_length_b                   3.83
_cell_length_c                   11.6
_cell_volume                     170.159
_[local]_cod_data_source_file    1004018.cif
_[local]_cod_data_source_block   1004018
_[local]_cod_chemical_formula_sum_orig 'Tm2 Cu O4'
_cod_depositor_comments
;1. Adding commas to author names, to indicate family names
 correctly;
 2. Correcting compound name (Terbium -> Thulium);
 3. Adding
 U11, U22 and U33 from the paper text;
 4. Adding the Z value so that Tm
 and Cu contents match the declared formula;
;
_cod_database_code               1004018
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
-x,y,-z
x,-y,-z
y,x,-z
-y,-x,-z
-x,-y,-z
x,y,-z
y,-x,-z
-y,x,-z
x,-y,z
-x,y,z
-y,-x,z
y,x,z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2-y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
Tm1 0.0255(7) 0.0255 0.0364(5)
C1 0.014(2) 0.014 0.006(1)
O1 0.007(25) 0.007(12) 0.11(l)
O2 0.022(9) 0.022 0.078(8)
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
Tm1 Tm3+ 4 e 0. 0. 0.34579(9)
Cu1 Cu2+ 2 a 0. 0. 0
O1 O2- 8 j 0.091(7) 0.5 0
O2 O2- 4 d 0 0.5 0.25
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tm3+ 3.000
Cu2+ 2.000
O2- -2.000