#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007160.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
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title              'Structure of lead tetrapolyphosphate.'
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              631
_journal_page_last               632
_journal_volume                  43
_journal_year                    1987
_chemical_formula_structural     'Pb3 P4 O13'
_chemical_formula_sum            'O13 P4 Pb3'
_chemical_name_systematic        'Trilead tetraphosphate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.35(1)
_cell_angle_beta                 101.81(1)
_cell_angle_gamma                94.27(1)
_cell_formula_units_Z            2
_cell_length_a                   7.830(5)
_cell_length_b                   7.347(5)
_cell_length_c                   10.215(8)
_cell_volume                     552.4
_exptl_crystal_density_meas      5.73
_refine_ls_R_factor_all          0.048
_cod_database_code               1007160
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
P5+ 5.000
O2- -2.000
