#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007244.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_1007244
_chemical_name_systematic          'Triammonium tetrachromatophosphate'
_chemical_formula_structural       '(N H4)3 (P Cr4 O16)'
_chemical_formula_sum              'H12 Cr4 N3 O16 P'
_publ_section_title
;
Crystal structure of an ammonium phospho-chromate: (N H4)3 P Cr4 O16
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
  'Guitel, J C'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    36
_journal_year                      1981
_journal_page_first                381
_journal_page_last                 384
_cell_length_a                     12.033(8)
_cell_length_b                     12.033(8)
_cell_length_c                     10.032(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1258.0
_cell_formula_units_Z              3
_symmetry_space_group_name_H-M     'R 3 m H'
_symmetry_Int_Tables_number        160
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '2/3-y,1/3-x,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '2/3-x+y,1/3+y,1/3+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cr6+   6.000
  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
  Cr1   Cr6+   9 b 0.8756 -0.8756(2) 0.5075(3) 1.  0 d
  Cr2   Cr6+   3 a 0. 0. 0. 1.  0 d
  P1    P5+    3 a 0. 0. 0.3257(4) 1.  0 d
  O1    O2-    9 b 0.9312 -0.9312 0.3646(11) 1.  0 d
  O2    O2-   18 c -0.0191(10) 0.2269(2) 0.5803(13) 1.  0 d
  O3    O2-    9 b 0.8084 -0.8084(13) 0.4461(17) 1.  0 d
  O4    O2-    3 a 0. 0. 0.1778(14) 1.  0 d
  O5    O2-    9 b 0.9271 -0.9271(8) 0.9456(9) 1.  0 d
  N1    N3-    9 b -0.5152 0.5152(11) 0.4676(9) 1.  4 d
  H1    H1+    9 b -1. -1. -1. 4.  0 dum
_refine_ls_R_factor_all            0.054