#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007258.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_1007258
_chemical_name_systematic
;
Telluric acid - ammonium dihydrogenphoshate - diammonium
hydrogenphosphate (1/2/1)
;
_chemical_formula_structural
;
(Te (O H)6) ((N H4) (H2 P O4))2 ((N H4)2 (H P O4))
;
_chemical_formula_sum              'H27 N4 O18 P3 Te'
_publ_section_title
;
Crystal structure of ammonium phosphate tellurate Te (O H)6 (N H4 H2 P
O4)2 (N H4)2 H P O4 (T.A.A.P.). Crystal data for two isotypic salts: Te
(O H)6 (K H2 P O4)2 K2 H P O4 and Te (O H)6 (N H4 H2 As O4)2 (N H4)2 H
As O4
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Ferroelectrics'
_journal_coden_ASTM                FEROA8
_journal_volume                    52
_journal_year                      1984
_journal_page_first                271
_journal_page_last                 279
_cell_length_a                     15.66(5)
_cell_length_b                     6.314(5)
_cell_length_c                     9.818(5)
_cell_angle_alpha                  90
_cell_angle_beta                   105.4(5)
_cell_angle_gamma                  90
_cell_volume                       935.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 n 1'
_symmetry_Int_Tables_number        7
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Te6+   6.000
  P5+    5.000
  N3-   -3.000
  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
  Te1   Te6+   2 a 0. 0.0015(2) 0. 1.  0 d
  P1    P5+    2 a 0.1323(3) 0.5385(7) 0.4104(5) 1.  0 d
  P2    P5+    2 a 0.7504(4) 0.0056(2) 0.2500(8) 1.  0 d
  P3    P5+    2 a 0.3701(3) 0.5380(6) 0.0906(5) 1.  0 d
  N1    N3-    2 a 0.2456(11) 0.0776(7) 0.2527(17) 1.  4 d
  N2    N3-    2 a 0.6175(6) 0.5237(17) 0.3281(10) 1.  4 d
  N3    N3-    2 a 0.8818(9) 0.5412(22) 0.1763(15) 1.  4 d
  N4    N3-    2 a 0.4990(24) 0.0152(33) 0.9989(44) 1.  4 d
  O1    O2-    2 a 0.8293(2) 0.8725(6) 0.3472(4) 1.  0 d
  O2    O2-    2 a 0.694(2) 0.2701(6) 0.9090(4) 1.  0 d
  O3    O2-    2 a 0.9006(4) 0.1826(12) 0.9178(9) 1.  1 d
  O4    O2-    2 a 0.0964(6) 0.8265(19) 0.0931(11) 1.  1 d
  O5    O2-    2 a 0.4265(8) 0.5090(15) 0.2421(13) 1.  0 d
  O6    O2-    2 a 0.0705(8) 0.5158(15) 0.2651(13) 1.  0 d
  O7    O2-    2 a 0.9198(6) 0.7679(14) 0.9455(10) 1.  1 d
  O8    O2-    2 a 0.6876(7) 0.6586(18) 0.9504(11) 1.  0 d
  O9    O2-    2 a 0.5350(8) 0.9995(14) 0.3304(13) 1.  1 d
  O10   O2-    2 a 0.4219(8) 0.5762(21) 0.9823(13) 1.  0 d
  O11   O2-    2 a 0.7078(6) 0.1280(17) 0.3501(11) 1.  0 d
  O12   O2-    2 a 0.0756(7) 0.2456(15) 0.0549(12) 1.  1 d
  O13   O2-    2 a 0.3006(7) 0.3595(199) 0.0403(11) 1.  0 d
  O14   O2-    2 a 0.9647(8) 0.0248(16) 0.1772(14) 1.  1 d
  O15   O2-    2 a 0.5761(8) 0.4306(21) 0.0200(12) 1.  0 d
  O16   O2-    2 a 0.6803(2) 0.8479(6) 0.169990(4) 1.  0 d
  O17   O2-    2 a 0.7903(7) 0.1425(17) 0.1562(12) 1.  0 d
  O18   O2-    2 a 0.3209(3) 0.7583(6) 0.0880(4) 1.  0 d
  H1    H1+    2 a -1. -1. -1. 27.  0 dum
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Te1   0.001051(8) -0.00006(3) 0.000502 0.00723(5) 0.00046(4) 0.00265(2)
  P1    0.0021(2) -0.0003(4) 0.0006(2) 0.0134(10) 0.0014(6) 0.0039(5)
  P2    0.00131(3) 0.0004(4) 0.00071(4) 0.0073(2) 0.0022(6) 0.00332(7)
  P3    0.0016(2) -0.0002(3) 0.0005(2) 0.0062(7) -0.0003(4) 0.0026(4)
  N1    0.0017(3) 0.0015(7) 0.0008(3) 0.0159(9) 0.0066(14) 0.0060(4)
  N2    0.0012(3) -0.0004(7) 0.0009(4) 0.0084(17) 0.0021(10) 0.0030(7)
  N3    0.0043(5) -0.0019(11) 0.0005(7) 0.0147(27) 0.0057(17) 0.0084(14)
  N4    0.0062(4) 0.0028(10) -0.0005(4) 0.0141(24) 0.0041(18) 0.0145(7)
  O1    0.0015(1) 0.0016(3) 0.0003(2) 0.0097(9) 0.0023(5) 0.0038(4)
  O2    0.0021(2) 0.0013(3) -0.0001(2) 0.0134(10) -0.0003(5) 0.0029(3)
  O3    0.0003(2) 0.0003(4) 0.0005(3) 0.0062(13) 0.0039(8) 0.0041(7)
  O4    0.0030(4) 0.0021(8) 0.0015(5) 0.0207(26) 0.0009(13) 0.0063(10)
  O5    0.0020(4) 0.0011(8) 0.0006(4) 0.0135(27) -0.0025(11) 0.0033(8)
  O6    0.0021(4) 0.0003(7) -0.0001(5) 0.0103(24) -0.0029(11) 0.0043(10)
  O7    0.0015(3) 0.0007(5) 0.0005(3) 0.006(16) -0.0014(8) 0.0029(7)
  O8    0.0041(4) -0.0037(7) 0.0024(4) 0.0156(19) -0.0023(9) 0.0046(7)
  O9    0.0019(3) -0.0004(5) 0.0008(4) 0.0105(15) 0.0008(7) 0.0019(7)
  O10   0.0028(5) -0.0024(10) 0.0013(6) 0.0153(28) -0.0010(15) 0.0066(13)
  O11   0.0014(3) -0.0001(6) 0.0003(4) 0.0106(18) -0.0021(9) 0.0035(7)
  O12   0.0025(4) -0.0030(6) 0.0019(5) 0.0084(17) 0.0012(10) 0.0083(10)
  O13   0.0018(2) -0.0016(5) 0.0007(3) 0.0157(19) -0.0030(9) 0.0055(7)
  O14   0.0017(3) 0.0003(5) 0.0014(4) 0.0133(18) -0.0003(8) 0.0044(8)
  O15   0.0027(4) .0000(9) 0.0024(6) 0.0215(29) 0.0018(14) 0.0044(11)
  O16   0.0023(2) -0.0005(3) 0.0009(2) 0.0110(9) -0.0005(5) 0.0056(4)
  O17   0.0021(4) -0.0010(6) 0.0019(4) 0.0096(1) 0.0009(10) 0.0052(9)
  O18   0.0027(2) 0.0004(3) 0.0009(2) 0.0103(9) -0.0002(5) 0.0053(4)
_refine_ls_R_factor_all            0.033
_cod_database_code 1007258
_journal_paper_doi 10.1080/00150198408209395