#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008344.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_1008344
_chemical_name_systematic          'Bismuth ammonium tetraphosphate'
_chemical_formula_structural       'Bi N H4 (P O3)4'
_chemical_formula_sum            'Bi H4 N O12 P4'
_[local]_cod_chemical_formula_sum_orig 'H4 Bi N O12 P4'
_publ_section_title
;
Structural investigations of two bismuth-ammonium condensed phosphates:
Bi H N H~4~ P~3~ O~10~ and Bi N H~4~ (P O~3~)~4~
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Bagieu-Beucher, M'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_coden_ASTM                ZAACAB
_journal_volume                    552
_journal_year                      1987
_journal_page_first                171
_journal_page_last                 180
_cell_length_a                     10.925(9)
_cell_length_b                     9.034(8)
_cell_length_c                     10.438(9)
_cell_angle_alpha                  90
_cell_angle_beta                   106.18(4)
_cell_angle_gamma                  90
_cell_volume                       989.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Bi3+   3.000
  P5+    5.000
  O2-   -2.000
  N3-   -3.000
  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
  Bi1   Bi3+   4 e 0.18458(4) 0.77718(5) 0.00098(4) 1.  0 d
  P1    P5+    4 e 0.7278(3) 0.4716(3) 0.2502(3) 1.  0 d
  P2    P5+    4 e 0.5186(3) 0.3941(3) 0.8232(3) 1.  0 d
  P3    P5+    4 e 0.7411(3) 0.5904(3) 0.8571(3) 1.  0 d
  P4    P5+    4 e 0.1390(3) 0.1759(3) 0.9589(3) 1.  0 d
  O1    O2-    4 e 0.7077(9) 0.080(1) 0.1448(9) 1.  0 d
  O2    O2-    4 e 0.6910(9) 0.902(1) 0.3265(10) 1.  0 d
  O3    O2-    4 e 0.8361(9) 0.843(1) 0.1850(8) 1.  0 d
  O4    O2-    4 e 0.8930(9) 0.044(1) 0.3559(9) 1.  0 d
  O5    O2-    4 e 0.4860(9) 0.346(1) 0.6821(9) 1.  0 d
  O6    O2-    4 e 0.4170(8) 0.712(1) 0.0727(9) 1.  0 d
  O7    O2-    4 e 0.5969(9) 0.547(1) 0.8371(11) 1.  0 d
  O8    O2-    4 e 0.7549(10) 0.679(1) 0.7436(10) 1.  0 d
  O9    O2-    4 e 0.3277(9) 0.041(1) 0.3987(10) 1.  0 d
  O10   O2-    4 e 0.7438(8) 0.198(1) 0.5171(9) 1.  0 d
  O11   O2-    4 e 0.0096(8) 0.240(1) 0.9331(9) 1.  0 d
  O12   O2-    4 e 0.8256(11) 0.960(1) 0.9607(10) 1.  0 d
  N1    N3-    4 e 0.045(1) 0.567(2) 0.307(2) 1.  0 d
  H1    H1+    4 ? -1. -1. -1. 4.  0 dum
_refine_ls_R_factor_all            0.047