#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004125.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_1004125
loop_
_publ_author_name
'Mizrahi, A'
'Wignacourt, J-P'
'Steinfink, H'
_publ_section_title              'Pb2 Bi O2 P O4, a new oxyphosphate'
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              516
_journal_page_last               521
_journal_paper_doi               10.1006/jssc.1997.7520
_journal_volume                  133
_journal_year                    1997
_chemical_formula_structural     'Pb2 (Bi O2 (P O4))'
_chemical_formula_sum            'Bi O6 P Pb2'
_chemical_name_systematic        'Dilead dioxophosphatobismuthate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.930(4)
_cell_length_b                   9.079(10)
_cell_length_c                   11.473(6)
_cell_volume                     617.7
_exptl_crystal_density_meas      7.93
_refine_ls_R_factor_all          0.057
_cod_database_code               1004125
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_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
Bi1 Bi3+ 4 c 0.2229(2) 0.75 0.6491(1) 1. 0 d
Pb1 Pb2+ 8 d 0.2272(3) 0.0521(2) 0.8509(2) 1. 0 d
P1 P5+ 4 c 0.743(1) 0.25 -0.0633(7) 1. 0 d
O1 O2- 8 d 0.034(3) 0.096(2) 0.256(2) 1. 0 d
O2 O2- 4 c 0.334(4) 0.25 0.687(2) 1. 0 d
O3 O2- 8 d 0.101(7) 0.121(4) 0.537(4) 0.5 0 d
O4 O2- 8 d 0.33(1) 0.120(6) 0.494(5) 0.5 0 d
O5 O2- 4 c -0.01(1) 0.25 0.5627(8) 0.5 0 d
O6 O2- 4 c 0.42(1) 0.25 0.481(7) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Pb2+ 2.000
P5+ 5.000
O2- -2.000
