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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/1/00/70/1007010.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_1007010
_chemical_name_systematic          'PRASEODYMIUM AMMONIUM CYCLO-TETRAPHOSPHATE'
_chemical_formula_structural       'PR N H4 P4 O12'
_chemical_formula_sum              'H4 N O12 P4 Pr'
_publ_section_title
;
Structure cristalline du tetrametaphosphate de praseodyme-ammonium, Pr
N H/$4 P~4~ O~12~. Donnees cristallographiques de Pr N H~4~ P~4~ O~12~
;
loop_
_publ_author_name
  'Masse, R'
  'Guitel, J C'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    33
_journal_year                      1977
_journal_page_first                630
_journal_page_last                 632
_cell_length_a                     7.916(5)
_cell_length_b                     12.647(10)
_cell_length_c                     10.672(9)
_cell_angle_alpha                  90
_cell_angle_beta                   110.34(8)
_cell_angle_gamma                  90
_cell_volume                       1001.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pr3+   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
  Pr1   Pr3+   4 e 0. 0.12086(5) 0.25 1.  0 d
  P1    P5+    8 f 0.4617(3) 0.1690(2) 0.5024(2) 1.  0 d
  P2    P5+    8 f 0.2855(3) 0.9790(2) 0.5611(2) 1.  0 d
  O1    O2-    8 f 0.4058(7) 0.8756(5) 0.5681(6) 1.  0 d
  O2    O2-    8 f 0.4312(7) 0.0722(4) 0.5885(5) 1.  0 d
  O3    O2-    8 f 0.2933(8) 0.1986(4) 0.3907(6) 1.  0 d
  O4    O2-    8 f 0.5610(8) 0.2523(5) 0.5983(6) 1.  0 d
  O5    O2-    8 f 0.2238(8) 0.9727(5) 0.6763(6) 1.  0 d
  O6    O2-    8 f 0.1518(8) -0.0100(5) 0.4244(6) 1.  0 d
  N1    N3-    4 e 0. 0.8189(8) 0.25 1.  4 d
_refine_ls_R_factor_all            0.045
_cod_database_code 1007010