#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1007000.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_1007000
_chemical_name_systematic          'STRONTIUM CYCLO-TRIPHOSPHATE HEPTAHYDRATE'
_chemical_formula_structural       'SR3 (P3 O9)2 (H2 O)7'
_chemical_formula_sum              'H14 O25 P6 Sr3'
_publ_section_title
;
Structure cristalline du trimetaphosphate de strontium heptahydrate
Sr~3~ (P~3~ O~9~)~2~ (H~2~ O)
;
loop_
_publ_author_name
  'Tordjman, I'
  '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                205
_journal_page_last                 208
_cell_length_a                     16.05(1)
_cell_length_b                     12.33(1)
_cell_length_c                     10.87(1)
_cell_angle_alpha                  90.(0)
_cell_angle_beta                   90.(0)
_cell_angle_gamma                  90.(0)
_cell_volume                       2151.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sr2+   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
  Sr1   Sr2+   4 c 0.10283(13) 0.25 0.11589(19) 1.  0 d
  Sr2   Sr2+   4 c 0.33160(13) 0.25 -0.00255(19) 1.  0 d
  Sr3   Sr2+   4 c 0.50341(13) 0.75 0.25188(21) 1.  0 d
  P1    P5+    8 d 0.28839(24) 0.50401(33) 0.47626(32) 1.  0 d
  P2    P5+    8 d 0.12791(25) 0.49174(34) 0.34669(34) 1.  0 d
  P3    P5+    8 d 0.13707(25) 0.47083(34) 0.61139(35) 1.  0 d
  O1    O2-    8 d 0.22833(57) 0.48032(90) 0.36029(85) 1.  0 d
  O2    O2-    8 d 0.09812(6) 0.44314(90) 0.47745(86) 1.  0 d
  O3    O2-    8 d 0.23319(58) 0.44623(89) 0.58495(85) 1.  0 d
  O4    O2-    8 d 0.36425(61) 0.44167(99) 0.45835(98) 1.  0 d
  O5    O2-    8 d 0.29244(60) 0.62123(84) 0.49907(87) 1.  0 d
  O6    O2-    8 d 0.09913(63) 0.41854(98) 0.24921(93) 1.  0 d
  O7    O2-    8 d 0.10522(67) 0.60765(90) 0.34322(91) 1.  0 d
  O8    O2-    8 d 0.10769(67) 0.38986(95) 0.70005(95) 1.  0 d
  O9    O2-    8 d 0.12508(62) 0.5868(101) 0.63498(91) 1.  0 d
  O10   O2-    8 d 0.47892(60) 0.62443(90) 0.44941(84) 1.  2 d
  O11   O2-    4 c 0.45286(99) 0.25 0.29950(162) 1.  2 d
  O12   O2-    4 c -0.00142(94) 0.25 0.50055(144) 1.  2 d
  O13   O2-    4 c 0.25168(105) 0.25 0.23005(133) 1.  2 d
  O14   O2-    4 c 0.25168(108) 0.75 0.27945(113) 1.  2 d
  O15   O2-    4 c 0.13004(92) 0.75 0.10597(146) 1.  2 d
  H1    H1+    8 d -1. -1. -1. 7.  0 dum
_refine_ls_R_factor_all            0.066