#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008945.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_1008945
_chemical_name_systematic          'Thallium phosphate hydrate *'
_chemical_formula_structural       '(Tl3 (Tl.5 (H3 O).5) H14 (P O4)8) (H2 O)4'
_chemical_formula_sum              'H23.5 O36.5 P8 Tl3.5'
_publ_section_title
;
Structure de l'orthophosphate acide de thallium a valence mixte, (Tl3
(Tl0.5 (H3 O)0.5) H14 (P O4)8) (H2 O)4
;
loop_
_publ_author_name
  'Chiadmi, M'
  'Vicat, J'
  'Tran=Qui, D'
  'Boudjada, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    41
_journal_year                      1985
_journal_page_first                811
_journal_page_last                 814
_cell_length_a                     9.820(8)
_cell_length_b                     9.973(6)
_cell_length_c                     17.87(1)
_cell_angle_alpha                  90.14(2)
_cell_angle_beta                   90.01(1)
_cell_angle_gamma                  119.46(4)
_cell_volume                       1523.8
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Tl3+   3.000
  Tl1+   1.000
  P5+    5.000
  O2-   -2.000
  H1+    1.000
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+   2 i 0.6634(1) 0.0001(1) 0.25013(6) 1.  0 d
  Tl2   Tl3+   2 i 0.8125(1) 0.5759(1) 0.24197(6) 1.  0 d
  Tl3   Tl3+   2 i 0.2367(1) 0.4242(1) 0.25821(6) 1.  0 d
  Tl4   Tl1+   2 i 0.2407(2) 0.0001(2) 0.25006(13) 0.5  0 d
  P1    P5+    2 i 0.1153(7) 0.6422(7) 0.3606(5) 1.  0 d
  P2    P5+    2 i 0.3591(7) 0.7497(7) 0.1399(4) 1.  0 d
  P3    P5+    2 i 0.9968(7) 0.1081(7) 0.3641(5) 1.  0 d
  P4    P5+    2 i 0.4734(7) 0.3579(8) 0.1400(4) 1.  0 d
  P5    P5+    2 i 0.8892(7) 0.8924(7) 0.1366(4) 1.  0 d
  P6    P5+    2 i 0.5787(7) 0.6756(7) 0.3475(4) 1.  0 d
  P7    P5+    2 i 0.6093(7) 0.2500(7) 0.3609(4) 1.  0 d
  P8    P5+    2 i 0.9033(7) 0.3248(7) 0.1520(4) 1.  0 d
  O1    O2-    2 i 0.132(2) 0.503(2) 0.340(1) 1.  0 d
  O2    O2-    2 i 0.035(2) 0.689(2) 0.303(1) 1.  0 d
  O3    O2-    2 i 0.033(3) 0.615(3) 0.436(2) 1.  0 d
  O4    O2-    2 i 0.274(2) 0.785(2) 0.380(1) 1.  0 d
  O5    O2-    2 i 0.436(3) 0.759(3) 0.065(2) 1.  0 d
  O6    O2-    2 i 0.197(2) 0.734(2) 0.117(2) 1.  0 d
  O7    O2-    2 i 0.449(2) 0.901(2) 0.183(1) 1.  0 d
  O8    O2-    2 i 0.342(3) 0.610(2) 0.174(1) 1.  0 d
  O9    O2-    2 i 0.989(2) 0.952(2) 0.370(1) 1.  0 d
  O10   O2-    2 i 0.016(3) 0.168(2) 0.445(1) 1.  0 d
  O11   O2-    2 i 0.148(2) 0.211(2) 0.322(1) 1.  0 d
  O12   O2-    2 i 0.851(2) 0.092(2) 0.333(1) 1.  0 d
  O13   O2-    2 i 0.627(1) 0.496(2) 0.157(1) 1.  0 d
  O14   O2-    2 i 0.484(2) 0.208(1) 0.122(1) 1.  0 d
  O15   O2-    2 i 0.347(2) 0.310(2) 0.197(1) 1.  0 d
  O16   O2-    2 i 0.418(2) 0.386(2) 0.063(1) 1.  0 d
  O17   O2-    2 i 0.850(3) 0.836(3) 0.053(1) 1.  0 d
  O18   O2-    2 i 0.933(2) 0.786(2) 0.174(1) 1.  0 d
  O19   O2-    2 i 0.044(2) 0.051(2) 0.133(2) 1.  0 d
  O20   O2-    2 i 0.755(2) 0.904(2) 0.166(1) 1.  0 d
  O21   O2-    2 i 0.449(2) 0.509(2) 0.330(1) 1.  0 d
  O22   O2-    2 i 0.532(2) 0.791(2) 0.323(1) 1.  0 d
  O23   O2-    2 i 0.738(2) 0.705(2) 0.317(1) 1.  0 d
  O24   O2-    2 i 0.596(2) 0.697(2) 0.435(1) 1.  0 d
  O25   O2-    2 i 0.546(2) 0.099(2) 0.318(1) 1.  0 d
  O26   O2-    2 i 0.675(3) 0.239(2) 0.437(1) 1.  0 d
  O27   O2-    2 i 0.732(3) 0.392(2) 0.323(1) 1.  0 d
  O28   O2-    2 i 0.464(2) 0.264(2) 0.385(1) 1.  0 d
  O29   O2-    2 i 0.941(2) 0.491(2) 0.169(1) 1.  0 d
  O30   O2-    2 i 0.027(2) 0.290(2) 0.187(1) 1.  0 d
  O31   O2-    2 i 0.738(2) 0.207(2) 0.179(1) 1.  0 d
  O32   O2-    2 i 0.901(2) 0.305(2) 0.066(1) 1.  0 d
  O33   O2-    2 i 0.291(3) 0.012(3) 0.998(2) 1.  2 d
  O34   O2-    2 i 0.285(3) 0.992(3) 0.498(1) 1.  2 d
  O35   O2-    2 i 0.180(3) 0.446(3) 0.999(1) 1.  2 d
  O36   O2-    2 i 0.262(3) 0.444(3) 0.503(1) 1.  2 d
  O37   O2-    2 i 0.2407(2) 0.0001(2) 0.25006(13) 0.5  3 d
  H1    H1+    2 i -1. -1. -1. 23.5  0 dum
_refine_ls_R_factor_all            0.07