#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007059.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_1007059
_chemical_name_systematic          'Ammonium copper catena-phosphate'
_chemical_formula_structural       '(N H4) Cu (P O3)3'
_chemical_formula_sum            'Cu H4 N O9 P3'
_[local]_cod_chemical_formula_sum_orig 'H4 Cu N O9 P3'
_publ_section_title                'Etude systematique des phosphates condenses'
loop_
_publ_author_name
  'Laugt, M'
  'Durif, A'
_journal_name_full
;
Seminaire de Chimie de l'Etat Solide 1971-72
;
_journal_coden_ASTM                SESOLV
_journal_volume                    1972
_journal_year                      1972
_journal_page_first                157
_journal_page_last                 175
_cell_length_a                     5.182
_cell_length_b                     11.544
_cell_length_c                     13.06
_cell_angle_alpha                  90
_cell_angle_beta                   97.16
_cell_angle_gamma                  90
_cell_volume                       775.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  N3-   -3.000
  Cu2+   2.000
  P5+    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
  N1    N3-    4 e 0.041(60) 0.225(53) 0.240(25) 1.  4 d
  Cu1   Cu2+   2 c 0. 0.5 0. 1.  0 d
  Cu2   Cu2+   2 a 0. 0. 0. 1.  0 d
  P1    P5+    4 e 0.753(8) 0.26(1) 0.007(5) 1.  0 d
  P2    P5+    4 e 0.495(11) 0.411(10) 0.140(8) 1.  0 d
  P3    P5+    4 e 0.462(10) 0.420(6) 0.359(5) 1.  0 d
  O1    O2-    4 e 0.577(28) 0.388(48) 0.256(17) 1.  0 d
  O2    O2-    4 e 0.616(41) 0.290(53) 0.092(17) 1.  0 d
  O3    O2-    4 e 0.485(41) 0.294(57) 0.417(17) 1.  0 d
  O4    O2-    4 e 0.933(62) 0.160(52) 0.018(18) 1.  0 d
  O5    O2-    4 e 0.869(42) 0.149(37) 0.430(21) 1.  0 d
  O6    O2-    4 e 0.207(35) 0.419(53) 0.124(16) 1.  0 d
  O7    O2-    4 e 0.179(42) 0.446(59) 0.259(19) 1.  0 d
  O8    O2-    4 e 0.696(45) 0.50(7) 0.103(17) 1.  0 d
  O9    O2-    4 e 0.688(42) 0.505(71) 0.405(17) 1.  0 d
  H1    H1+    4 e -1. -1. -1. 4.  0 dum
_cod_database_code 1007059