#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001761.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_1001761
_chemical_name_systematic
;
Thallium strontium copper chromate oxide (3/8/4/1/15.9)
;
_chemical_formula_structural       'Tl3 Sr8 Cu4 (Cr O4) O15.9'
_chemical_formula_sum              'Cr Cu4 O19.9 Sr8 Tl3'
_publ_section_title
;
Neutron diffraction structure determination of the superconducting
copper oxychromate Tl3 (Cr O4) Sr8 Cu4 O16
;
loop_
_publ_author_name
  'Michel, C'
  'Letouze, F'
  'Martin, C'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    262
_journal_year                      1996
_journal_page_first                159
_journal_page_last                 167
_cell_length_a                     3.7803(1)
_cell_length_b                     15.2573(2)
_cell_length_c                     17.67369(30)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1019.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'A 2 m m'
_symmetry_Int_Tables_number        35
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,-y,z'
  'x,y,-z'
  'x,1/2+y,1/2+z'
  'x,1/2-y,1/2-z'
  'x,1/2-y,1/2+z'
  'x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Tl3+   3.000
  Cr6+   6.000
  Cu2+   2.200
  Sr2+   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
  Tl1   Tl3+   4 d 0. 0.2218(4) 0. 1.  0 d
  Tl2   Tl3+   2 a 0. 0. 0. 1.  0 d
  Cr1   Cr6+   4 d 0. 0.459(2) 0. 0.5  0 d
  Cu1   Cu2+   4 e 0. 0. 0.2602(3) 1.  0 d
  Cu2   Cu2+   4 c 0. 0.25 0.25 1.  0 d
  Sr1   Sr2+   8 f 0.5 0.1224(4) 0.1518(3) 1.  0 d
  Sr2   Sr2+   8 f 0.5 0.3658(3) 0.1472(3) 1.  0 d
  O1    O2-    4 e 0.5 0. 0.2602(3) 1.  0 d
  O2    O2-    4 c 0.5 0.25 0.25 0.950(25)  0 d
  O3    O2-    8 f 0. 0.125 0.2582(3) 1.  0 d
  O4    O2-    4 e 0. 0. 0.1128(5) 1.  0 d
  O5    O2-    4 e 0. 0. 0.4183(4) 1.  0 d
  O6    O2-    8 f 0. 0.2475(4) 0.1114(4) 1.  0 d
  O7    O2-    4 d 0.5 0.118(1) 0. 1.  0 d
  O8    O2-    4 d 0.354(2) 0.391(1) 0. 0.5  0 d
  O9    O2-    4 d 0.646(2) 0.391(1) 0. 0.5  0 d
_refine_ls_R_factor_all            0.044
_cod_database_code 1001761