#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001343.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_1001343
_chemical_name_systematic          'Thallium molybdenophosphate *'
_chemical_formula_structural       'Tl Mo2 P3 O12'
_chemical_formula_sum              'Mo2 O12 P3 Tl'
_publ_section_title
;
TlMo~2~P~3~O~12~: A Molybdenophosphate with a Tunnel Structure
;
loop_
_publ_author_name
  'Leclaire, A'
  'Monier, J C'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    59
_journal_year                      1985
_journal_page_first                301
_journal_page_last                 305
_cell_length_a                     8.836(1)
_cell_length_b                     9.255(1)
_cell_length_c                     12.288(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1004.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b c m'
_symmetry_Int_Tables_number        57
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  'x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,y,1/2-z'
  '-x,1/2+y,z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo4+   4.000
  Tl3+   3.000
  P4+    4.330
  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   Mo4+   8 e 0.24728(18) 0.029870(9) 0.10109(7) 1.  0 d
  Tl1   Tl3+   4 d -0.18018(23) 0.16397(13) 0.25 1.  0 d
  P1    P4+    4 c -0.0255(5) 0.25 0. 1.  0 d
  P2    P4+    8 e 0.4084(4) 0.3602(3) 0.1296(2) 1.  0 d
  O1    O2-    4 d 0.2147(16) 0.0175(14) 0.25 1.  0 d
  O2    O2-    8 e 0.1234(19) -0.1507(14) 0.0703(9) 1.  0 d
  O3    O2-    8 e 0.2986(14) 0.0495(10) -0.0606(8) 1.  0 d
  O4    O2-    8 e 0.3866(14) 0.1994(9) 0.1222(9) 1.  0 d
  O5    O2-    8 e 0.4287(12) -0.1052(11) 0.1153(10) 1.  0 d
  O6    O2-    8 e 0.0666(16) 0.1624(13) 0.0803(8) 1.  0 d
  O7    O2-    4 d 0.3564(20) 0.4099(18) 0.25 1.  0 d
_refine_ls_R_factor_all            0.055