Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2001

data_paper_10.inp,wRp=3.82%

_database_code_CSD	169043

_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Evans, John'
'Evans, Ivana R.'
'Howard, Judith A. K.'
'Withers, Ray L.'

_publ_contact_author_name     	'Dr John Evans'  
_publ_contact_author_address 
;
Dr John Evans
Department of Chemistry
University of Durham
South Road
Durham
DH1 3LE
UK
;

_publ_contact_author_email       'JOHN.EVANS@DURHAM.AC.UK'

_publ_section_title
;
Ab initio structure determination of BiPb2VO6 from powder
diffraction data
;

_chemical_name_mineral 'Structure'
_symmetry_space_group_name_H-M 'P_n'
_cell_volume  0
_cell_angle_beta  94.278(2)
_cell_length_a  7.7219(2)
_cell_length_b  5.8443(1)
_cell_length_c  29.0762(7)

_pd_proc_ls_prof_wR_expected 0.0382

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso
BI1 BI  0.074(2)  0.501(3)  0.2010(6)  1 1.18(5)
BI2 BI  0.816(2)  -0.007(2)  0.1582(6)  1 1.18(5)
BI3 PB  0.616(2)  0.004(3)  0.8975(6)  1 1.18(5)
BI4 PB  0.401(2)  0.488(2)  0.4470(4)  1 1.18(5)
PB1 BI  0.588(2)  0.026(3)  0.3747(7)  1 1.18(5)
PB2 BI  0.803(2)  0.484(2)  0.8201(7)  1 1.18(5)
PB3 PB  0.867(2)  0.044(2)  0.2781(6)  1 1.18(5)
PB4 PB  0.117(2)  0.477(3)  0.7295(6)  1 1.18(5)
PB5 PB  0.182(3)  -0.012(2)  0.5190(7)  1 1.18(5)
PB6 PB  1.007(3) 0.511(3)  0.07584(7)  1 1.18(5)
PB7 PB  0.928(3)  0.463(2)  0.4737(7)  1 1.18(5)
PB8 PB  0.260(3)  -0.027(3)  0.1284(7)  1 1.18(5)
V1 V  0.351(2)  1.056(2)  0.2388(6)  1 1.68(8)
V2 V  0.174(2)  0.027(2)  0.0035(6)  1 1.68(8)
V3 V  0.028(3)  -0.490(2)  0.6000(7)  1 1.68(8)
V4 V  0.335(2)  0.510(2)  0.8573(7)  1 1.68(8)
O11 O  0.40545  1.25862  0.19935  1 1.68(8)
O12 O  0.16801  1.14238  0.26421  1 1.68(8)
O13 O  0.31289  0.79945  0.21142  1 1.68(8)
O14 O  0.52053  1.02655  0.28042  1 1.68(8)
O21 O  0.10038  -0.08889  0.0527  1 1.68(8)
O22 O  0.06031  -0.08617  -0.04402  1 1.68(8)
O23 O  0.14523  0.31922  0.00419  1 1.68(8)
O24 O  0.39184  -0.03279  0.00145  1 1.68(8)
O31 O  0.09583  -0.62214  0.6512  1 1.68(8)
O32 O  -0.19428  -0.46337  0.59636  1 1.68(8)
O33 O  0.12143  -0.22372  0.59811  1 1.68(8)
O34 O  0.08951  -0.65251  0.55468  1 1.68(8)
O41 O  0.32443  0.26055  0.88836  1 1.68(8)
O42 O  0.37136  0.73639  0.8947  1 1.68(8)
O43 O  0.50226  0.49261  0.82161  1 1.68(8)
O44 O  0.14235  0.55131  0.82483  1 1.68(8)
O1 O  0.385(3)  0.190(4)  0.721(1)  1 1.38(9)
O2 O  0.327(4)  0.732(5)  0.718(1)  1 1.38(9)
O3 O  0.344(4)  0.276(4)  0.376(1)  1 1.38(9)
O4 O  0.176(4)  0.217(5)  0.457(1)  1 1.38(9)
O5 O  0.023(4)  0.728(5)  0.137(1)  1 1.38(9)
O6 O  0.370(4)  0.765(5)  0.384(1)  1 1.38(9)
O7 O  0.047(3)  0.233(4)  0.142(1)  1 1.38(9)
O8 O  0.160(3)  0.704(4)  0.468(1)  1 1.38(9)