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#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006086.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_1006086
_chemical_name_systematic          'Dithulium dicopper oxide'
_chemical_formula_structural       'Tm2 Cu2 O5'
_chemical_formula_sum              'Cu2 O5 Tm2'
_publ_section_title
;
Structural characterization of R2 Cu2 O5 (R=Yb,Tm,Er,Y and Ho) oxides
by neutron diffraction
;
loop_
_publ_author_name
  'Garcia-Munoz, J L'
  'Rodriguez-Carvajal, J'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    115
_journal_year                      1995
_journal_page_first                324
_journal_page_last                 331
_cell_length_a                     10.7353(1)
_cell_length_b                     3.4575(1)
_cell_length_c                     12.3704(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       459.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n a 21'
_symmetry_Int_Tables_number        33
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Tm3+   3.000
  Cu2+   2.000
  O2-   -2.000
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_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Tm1   Tm3+   4 a 0.208(1) 0.234(1) 0. 1.  0 d
  Tm2   Tm3+   4 a 0.040(1) 0.225(1) 0.3308(3) 1.  0 d
  Cu1   Cu2+   4 a 0.9892(4) 0.650(2) 0.114(1) 1.  0 d
  Cu2   Cu2+   4 a 0.2598(4) 0.672(1) 0.216(1) 1.  0 d
  O1    O2-    4 a 0.173(1) 0.724(2) 0.358(1) 1.  0 d
  O2    O2-    4 a 0.323(1) 0.722(2) 0.065(1) 1.  0 d
  O3    O2-    4 a 0.127(1) 0.304(1) 0.167(1) 1.  0 d
  O4    O2-    4 a 0.428(1) 0.776(2) 0.262(1) 1.  0 d
  O5    O2-    4 a 0.424(1) 0.228(2) 0.477(1) 1.  0 d
_refine_ls_R_factor_all            0.064
_cod_database_code 1006086
_journal_paper_doi 10.1006/jssc.1995.1141