#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007021.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_1007021
_chemical_name_systematic          'Tetramercury(I) nitrate phosphate hydrate'
_chemical_formula_structural       'HG4 P O4 N O3 (H2 O)'
_chemical_formula_sum              'H2 Hg4 N O8 P'
_publ_section_title
;
Structure cristalline du nitro-phosphate mercureux:  Hg~4~ P O~4~ N
O~3~ (H~2~ O)
;
loop_
_publ_author_name
  'Durif, A'
  'Tordjman, I'
  'Masse, R'
  'Guitel, J C'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    24
_journal_year                      1978
_journal_page_first                101
_journal_page_last                 105
_cell_length_a                     18.38(9)
_cell_length_b                     8.258(3)
_cell_length_c                     5.952(2)
_cell_angle_alpha                  90
_cell_angle_beta                   91.2(1)
_cell_angle_gamma                  90
_cell_volume                       903.2
_cell_formula_units_Z              4
_exptl_crystal_density_meas        7.1
_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
  Hg1+   1.000
  P5+    5.000
  N5+    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
  Hg1   Hg1+   4 e 0.77047(7) 0.5398(1) 0.0370(2) 1.  0 d
  Hg2   Hg1+   4 e 0.43128(8) 0.9171(2) 0.8254(2) 1.  0 d
  Hg3   Hg1+   4 e 0.54060(8) 0.8011(2) 0.3117(2) 1.  0 d
  Hg4   Hg1+   4 e 0.76661(7) -0.0004(2) 0.0648(2) 1.  0 d
  P1    P5+    4 e 0.3647(4) 0.7202(9) 0.238(1) 1.  0 d
  N1    N5+    4 e 0.373(2) 0.245(4) 0.240(4) 1.  0 d
  O1    O2-    4 e 0.098(1) 0.204(3) 0.496(4) 1.  0 d
  O2    O2-    4 e 0.420(1) 0.717(3) 0.437(4) 1.  0 d
  O3    O2-    4 e 0.186(1) 0.073(2) 0.242(3) 1.  0 d
  O4    O2-    4 e 0.179(1) 0.384(3) 0.259(3) 1.  0 d
  O5    O2-    4 e 0.344(1) 0.246(3) 0.048(4) 1.  0 d
  O6    O2-    4 e 0.340(1) 0.231(3) 0.413(3) 1.  0 d
  O7    O2-    4 e 0.444(1) 0.260(4) 0.239(4) 1.  0 d
  O8    O2-    4 e 0.438(2) 0.462(3) 0.712(3) 1.  2 d
  H1    H1+    4 e -1. -1. -1. 2.  0 dum
_refine_ls_R_factor_all            0.058
_cod_database_code 1007021