#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007160.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_1007160
_chemical_name_systematic          'Trilead tetraphosphate'
_chemical_formula_structural       'Pb3 P4 O13'
_chemical_formula_sum              'O13 P4 Pb3'
_publ_section_title                'Structure of lead tetrapolyphosphate.'
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    43
_journal_year                      1987
_journal_page_first                631
_journal_page_last                 632
_cell_length_a                     7.830(5)
_cell_length_b                     7.347(5)
_cell_length_c                     10.215(8)
_cell_angle_alpha                  104.35(1)
_cell_angle_beta                   101.81(1)
_cell_angle_gamma                  94.27(1)
_cell_volume                       552.4
_cell_formula_units_Z              2
_exptl_crystal_density_meas        5.73
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb2+   2.000
  P5+    5.000
  O2-   -2.000
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
  Pb1   Pb2+   2 i 0.48156(9) 0.2464(1) 0.23124(7) 1.  0 d
  Pb2   Pb2+   2 i 0.27124(9) 0.3042(1) 0.85226(7) 1.  0 d
  Pb3   Pb2+   2 i 0.27198(9) 0.7926(1) 0.38156(7) 1.  0 d
  P1    P5+    2 i 0.3036(6) 0.3312(6) 0.5099(5) 1.  0 d
  P2    P5+    2 i 0.0343(6) 0.8614(7) 0.6613(5) 1.  0 d
  P3    P5+    2 i 0.0410(6) 0.3614(7) 0.1388(5) 1.  0 d
  P4    P5+    2 i 0.3039(6) 0.8146(7) 0.0295(5) 1.  0 d
  O1    O2-    2 i 0.647(2) 0.576(2) 0.335(1) 1.  0 d
  O2    O2-    2 i 0.613(2) 0.848(2) 0.530(1) 1.  0 d
  O3    O2-    2 i 0.322(2) 0.466(2) 0.421(1) 1.  0 d
  O4    O2-    2 i 0.904(2) 0.741(3) 0.524(1) 1.  0 d
  O5    O2-    2 i -0.007(2) 0.936(2) 0.313(2) 1.  0 d
  O6    O2-    2 i 0.785(2) 0.184(3) 0.344(3) 1.  0 d
  O7    O2-    2 i 0.038(2) 0.200(2) 0.219(1) 1.  0 d
  O8    O2-    2 i 0.984(2) 0.539(2) 0.215(2) 1.  0 d
  O9    O2-    2 i 0.216(2) 0.380(2) 0.107(1) 1.  0 d
  O10   O2-    2 i 0.901(2) 0.276(2) -0.003(1) 1.  0 d
  O11   O2-    2 i 0.308(2) -0.006(2) -0.018(2) 1.  0 d
  O12   O2-    2 i 0.378(2) 0.854(3) 0.185(1) 1.  0 d
  O13   O2-    2 i 0.613(2) 0.348(2) 0.051(1) 1.  0 d
_refine_ls_R_factor_all            0.048
_cod_database_code 1007160