#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004143.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_1004143
loop_
_publ_author_name
'Giraud, S'
'Wignacourt, J-P'
'Drache, M'
'Nowogrocki, G'
'Steinfink, H'
_publ_section_title
;
The stereochemical effect of 6s2 lone-pair electrons: the crystal
structure of a new lead bismuth oxyphosphate Pb4 Bi O4 P O4
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              80
_journal_page_last               88
_journal_paper_doi               10.1006/jssc.1998.7988
_journal_volume                  142
_journal_year                    1999
_chemical_formula_structural     'Pb4 Bi O4 (P O4)'
_chemical_formula_sum            'Bi O8 P Pb4'
_chemical_name_systematic        'Tetralead bismuth tetraoxide phosphate(V)'
_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                100.19(1)
_cell_angle_beta                 103.73(1)
_cell_angle_gamma                90.05(1)
_cell_formula_units_Z            2
_cell_length_a                   6.215(1)
_cell_length_b                   7.440(2)
_cell_length_c                   10.498(2)
_cell_volume                     463.6
_refine_ls_R_factor_all          0.0485
_cod_database_code               1004143
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 0.2386(2) 0.0351(2) 0.70334(9) 1. 0 d
Pb2 Pb2+ 2 i 0.2321(2) 0.5641(2) 0.70344(9) 1. 0 d
Pb3 Pb2+ 2 i 0.73302 -0.3815(2) 0.96585(9) 1. 0 d
Pb4 Pb2+ 2 i 0.7347(2) 0.1154(2) 0.9644(1) 1. 0 d
Bi1 Bi3+ 2 i 0.3070(2) 0.2268(2) 0.4099(1) 1. 0 d
P1 P5+ 2 i 0.768(2) 0.2945(9) 0.6821(7) 1. 0 d
O1 O2- 2 i 0.650(3) 0.396(2) 0.078(2) 1. 0 d
O2 O2- 2 i 0.645(3) -0.106(3) 0.085(2) 1. 0 d
O3 O2- 2 i 0.034(3) -0.185(3) 0.743(2) 1. 0 d
O4 O2- 2 i 0.001(4) 0.306(3) 0.777(2) 1. 0 d
O5 O2- 2 i 0.484(4) 0.188(3) 0.254(3) 1. 0 d
O6 O2- 2 i 0.263(4) 0.563(4) 0.400(3) 1. 0 d
O7 O2- 2 i 0.735(4) 0.111(4) 0.590(3) 1. 0 d
O8 O2- 2 i 0.588(4) 0.308(3) 0.768(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
P5+ 5.000
O2- -2.000
