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#$Date: 2013-11-26 15:37:51 +0200 (Tue, 26 Nov 2013) $
#$Revision: 91022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007005.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_1007005
_chemical_name_systematic          'Dilithium ammonium catena-phosphate'
_chemical_formula_structural       'LI2 N H4 (P O3)3'
_chemical_formula_sum              'H4 Li2 N O9 P3'
_publ_section_title
;
Structure cristalline du polyphosphate de lithium-ammonium, Li~2~ N
H~4~ (P O~3~)~3~
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
  'Guitel, J C'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    32
_journal_year                      1976
_journal_page_first                2440
_journal_page_last                 2443
_cell_length_a                     12.199(5)
_cell_length_b                     13.047(5)
_cell_length_c                     10.537(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1677.1
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_Int_Tables_number        61
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  P5+    5.000
  O2-   -2.000
  N3-   -3.000
  Li1+   1.000
  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
  P1    P5+    8 c 0.91165(5) 0.19455(5) 0.18759(6) 1.  0 d
  P2    P5+    8 c 0.04817(5) 0.01481(5) 0.24518(7) 1.  0 d
  P3    P5+    8 c 0.09275(5) 0.34094(5) 0.20287(6) 1.  0 d
  O1    O2-    8 c 0.3266(2) 0.1845(2) 0.4120(2) 1.  0 d
  O2    O2-    8 c 0.3780(2) 0.1981(2) 0.1778(2) 1.  0 d
  O3    O2-    8 c 0.5009(2) 0.1072(1) 0.3362(2) 1.  0 d
  O4    O2-    8 c 0.4798(2) 0.2948(1) 0.3487(2) 1.  0 d
  O5    O2-    8 c 0.3899(2) 0.4493(1) 0.1563(2) 1.  0 d
  O6    O2-    8 c 0.1054(2) 0.0546(2) 0.3586(2) 1.  0 d
  O7    O2-    8 c 0.0621(1) 0.4597(1) 0.2096(2) 1.  0 d
  O8    O2-    8 c 0.1190(2) 0.3027(2) 0.3311(2) 1.  0 d
  O9    O2-    8 c 0.1749(2) 0.3292(1) 0.1007(2) 1.  0 d
  N1    N3-    8 c 0.2576(2) 0.4279(2) 0.5055(2) 1.  4 d
  Li1   Li1+   8 c 0.1649(4) 0.1800(4) 0.4157(5) 1.  0 d
  Li2   Li1+   8 c 0.3346(4) 0.3241(4) 0.0945(5) 1.  0 d
_refine_ls_R_factor_all            0.043
_cod_database_code 1007005