#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001463.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_1001463
_chemical_name_systematic
;
Thallium dimolybdo(V)phosphatediphosphate - $-beta
;
_chemical_formula_structural       'Tl ((Mo2 P O6) (P2 O7))'
_chemical_formula_sum              'Mo2 O13 P3 Tl'
_publ_section_title                'Stucture of $-beta-TlMo~2~P~3~O~13~'
loop_
_publ_author_name
  'Costentin, G'
  'Borel, M M'
  'Grandin, A'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    47
_journal_year                      1991
_journal_page_first                1136
_journal_page_last                 1138
_cell_length_a                     9.7536(3)
_cell_length_b                     19.0640(16)
_cell_length_c                     6.3945(7)
_cell_angle_alpha                  90
_cell_angle_beta                   107.099(7)
_cell_angle_gamma                  90
_cell_volume                       1136.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo5+   5.000
  P5+    5.000
  Tl1+   1.000
  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
  Mo1   Mo5+   4 e 0.0643(2) 0.16279(9) 0.3898(3) 1.  0 d
  Mo2   Mo5+   4 e 0.6174(2) 0.37407(9) 0.1872(3) 1.  0 d
  P1    P5+    4 e 0.2939(6) 0.5896(3) 0.2658(9) 1.  0 d
  P2    P5+    4 e 0.3050(5) 0.4652(3) 0.0077(8) 1.  0 d
  P3    P5+    4 e -0.0344(5) 0.3246(3) 0.3445(8) 1.  0 d
  Tl1   Tl1+   4 e 0.0278(4) 0.0001(2) -0.0143(7) 0.5  0 d
  Tl2   Tl1+   4 e 0.3576(2) 0.1590(1) 0.0415(4) 0.5  0 d
  O1    O2-    4 e 0.215(1) 0.2098(7) 0.456(2) 1.  0 d
  O2    O2-    4 e 0.061(1) 0.1546(8) 0.075(2) 1.  0 d
  O3    O2-    4 e 0.051(1) 0.1520(7) 0.695(2) 1.  0 d
  O4    O2-    4 e 0.154(1) 0.0641(1) 0.428(2) 1.  0 d
  O5    O2-    4 e -0.069(1) 0.2467(7) 0.328(2) 1.  0 d
  O6    O2-    4 e -0.136(1) 0.1071(7) 0.284(2) 1.  0 d
  O7    O2-    4 e 0.572(1) 0.2900(7) 0.187(2) 1.  0 d
  O8    O2-    4 e 0.626(1) 0.3720(8) 0.870(2) 1.  0 d
  O9    O2-    4 e 0.621(1) 0.3997(7) 0.493(2) 1.  0 d
  O10   O2-    4 e 0.830(1) 0.3674(8) 0.290(2) 1.  0 d
  O11   O2-    4 e 0.411(1) 0.4066(7) 0.078(2) 1.  0 d
  O12   O2-    4 e 0.666(1) 0.4840(7) 0.150(2) 1.  0 d
  O13   O2-    4 e 0.306(1) 0.5068(7) 0.226(2) 1.  0 d
_refine_ls_R_factor_all            0.047
_cod_database_code 1001463