#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/28/2002845.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_2002845
_chemical_name_systematic          'Copper strontium ditellurium oxide'
_chemical_formula_structural       'Cu Sr Te2 O6'
_chemical_formula_analytical       'Cu0.6 Sr1 Te1.8 O5.4'
_chemical_formula_sum              'Cu O6 Sr Te2'
_publ_section_title
;
Planare Cu O4-Polygone und eine einseitig offene Te(4+) O3 Koordination
in Sr Cu Te2 O6.
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Wulff, L'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    52
_journal_year                      1997
_journal_page_first                1341
_journal_page_last                 1344
_cell_length_a                     12.4727(5)
_cell_length_b                     12.4727(5)
_cell_length_c                     12.4727(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1940.4
_cell_formula_units_Z              12
_symmetry_space_group_name_H-M     'P 41 3 2'
_symmetry_Int_Tables_number        213
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  'y,z,x'
  '1/2-y,-z,1/2+x'
  '1/2+y,1/2-z,-x'
  '-y,1/2+z,1/2-x'
  'z,x,y'
  '-z,1/2+x,1/2-y'
  '1/2-z,-x,1/2+y'
  '1/2+z,1/2-x,-y'
  '3/4-x,3/4-z,3/4-y'
  '1/4-x,3/4+z,1/4+y'
  '3/4+x,1/4+z,1/4-y'
  '1/4+x,1/4-z,3/4+y'
  '3/4-y,3/4-x,3/4-z'
  '1/4+y,1/4-x,3/4+z'
  '1/4-y,3/4+x,1/4+z'
  '3/4+y,1/4+x,1/4-z'
  '3/4-z,3/4-y,3/4-x'
  '3/4+z,1/4+y,1/4-x'
  '1/4+z,1/4-y,3/4+x'
  '1/4-z,3/4+y,1/4+x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Te4+   4.000
  Sr2+   2.000
  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
  Te1   Te4+  24 e 0.338320(14) 0.918800(15) 0.05949(2) 1.  0 d
  Sr1   Sr2+   8 c 0.05462(2) 0.05462(2) 0.05462(2) 1.  0 d
  Sr2   Sr2+   4 b 0.375 0.625 0.125 1.  0 d
  Cu1   Cu2+  12 d 0.47587(3) 0.875 0.27413(3) 1.  0 d
  O1    O2-   24 e 0.5787(2) 0.9297(2) 0.3773(2) 1.  0 d
  O2    O2-   24 e 0.2666(2) 0.8118(2) 0.9782(2) 1.  0 d
  O3    O2-   24 e 0.2217(2) 0.9755(2) 0.1305(2) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Te1   0.01193(7) -0.00047(6) 0.00032(6) 0.01394(8) 0.00169(6) 0.01316(8)
  Sr1   0.01453(8) -0.00070(9) -0.00070(9) 0.01453(8) -0.00070(9) 0.01453(8)
  Sr2   0.01612(12) 0.00335(12) 0.00335(12) 0.01612(12) -0.00335(12) 0.01612(12)
  Cu1   0.01340(13) 0.00011(11) -0.0029(2) 0.0105(2) 0.00011(11) 0.01340(13)
  O1    0.0137(9) 0.0020(7) -0.0061(8) 0.0132(10) -0.0025(8) 0.0240(11)
  O2    0.0105(9) 0.0003(7) -0.0015(7) 0.0240(11) 0.0008(7) 0.0130(9)
  O3    0.0239(12) 0.0176(9) 0.0005(9) 0.046(2) -0.0011(10) 0.0167(11)
_refine_ls_R_factor_all            0.0373
_cod_database_code 2002845