#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009101.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_2009101
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1753
_journal_page_last  1755
_publ_section_title
;
Tl~2~MoO~4~ at 350 K
;
loop_
_publ_author_name
  'Friese, K.'
  'Madariaga, G.'
  'Breczewski, T.'
_chemical_name_common  'Thallium Molybdate'
_chemical_formula_sum  'Mo O4 Tl2'
_chemical_formula_structural  Tl2(MoO4)
_chemical_formula_iupac  'Tl2 Mo O4'
_chemical_formula_weight  568.68
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'P -3 m 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'y, x, -z'
  'x-y, -y, -z'
  '-x, -x+y, -z'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-y, -x, z'
  '-x+y, y, z'
  'x, x-y, z'
_cell_length_a  6.2660(10)
_cell_length_b  6.2660(10)
_cell_length_c  8.103(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  275.52(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  350.0(10)
_exptl_crystal_density_diffrn  6.855
_diffrn_ambient_temperature  350.0(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Tl1 0 0 0  .0444(5) Uani d S 1 . . Tl
  Tl2 0 0 1/2  .0620(6) Uani d S 1 . . Tl
  Tl3 2/3 1/3 0.17374(10)  .0568(5) Uani d S 1 . . Tl
  Mo 2/3 1/3 0.6878(2)  .0346(6) Uani d S 1 . . Mo
  O1 2/3 1/3 0.478(2)  .094(7) Uani d S 1 . . O
  O2 0.1852(9) -0.1852(9) 0.2350(15)  .100(4) Uani d S 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Tl1  .0453(6)  .0453(6)  .0425(8)  .0226(3) 0 0
  Tl2  .0731(8)  .0731(8)  .0399(8)  .0366(4) 0 0
  Tl3  .0659(7)  .0659(7)  .0385(7)  .0329(3) 0 0
  Mo  .0361(9)  .0361(9)  .0316(9)  .0181(4) 0 0
  O1  .124(11)  .124(11)  .034(9)  .062(5) 0 0
  O2  .137(10)  .137(10)  .080(8)  .108(10)  -.014(3)  .014(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Tl1 O2 . 2.769(10) yes
  Tl1 O2 7 2.769(10) n
  Tl1 O2 2 2.769(10) n
  Tl1 O2 8 2.769(10) n
  Tl1 O2 3 2.769(10) n
  Tl1 O2 9 2.769(10) n
  Tl2 O2 . 2.941(10) yes
  Tl2 O2 7_556 2.941(10) n
  Tl2 O2 2 2.941(10) n
  Tl2 O2 8_556 2.941(10) n
  Tl2 O2 3 2.941(10) n
  Tl2 O2 9_556 2.941(10) n
  Tl2 O1 . 3.622(10) yes
  Tl2 O1 1_455 3.622(10) n
  Tl2 O1 1_445 3.622(10) n
  Tl2 O1 7_666 3.622(10) n
  Tl2 O1 7_656 3.622(10) n
  Tl2 O1 7_556 3.622(10) n
  Tl3 O1 . 2.467(16) yes
  Tl3 O2 . 3.178(16) yes
  Tl3 O2 1_665 3.178(16) n
  Tl3 O2 2_655 3.178(16) n
  Tl3 O2 2 3.178(16) n
  Tl3 O2 3_665 3.178(16) n
  Tl3 O2 3_655 3.178(16) n
  Tl3 O2 7_655 3.682(16) yes
  Tl3 O2 8_665 3.682(16) n
  Tl3 O2 9 3.682(16) n
  Mo O1 . 1.699(16) yes
  Mo O2 7_656 1.725(16) yes
  Mo O2 8_666 1.725(16) n
  Mo O2 9_556 1.725(16) n
  O1 O2 7_656 2.83(2) yes
  O1 O2 8_666 2.83(2) no
  O1 O2 9_556 2.83(2) no
  O2 O2 3_655 2.78(2) yes
  O2 O2 2_545 2.78(2) no