#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001570.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_1001570
loop_
_publ_author_name
'Michel, C'
'Pelloquin, D'
'Hervieu, M'
'Raveau, B'
'Bouree, F'
_publ_section_title
;
Neutron diffraction study of the modulation free 2201-type structure:
BiPbBaLaCuO₆
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              991
_journal_page_last               996
_journal_volume                  30
_journal_year                    1993
_chemical_formula_structural     '(Bi Pb) (Ba La) Cu O6'
_chemical_formula_sum            'Ba Bi Cu La O6 Pb'
_chemical_name_systematic        'Bismuth lead barium lanthanum copper oxide'
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      52
_symmetry_space_group_name_Hall  '-P 2n 2bc'
_symmetry_space_group_name_H-M   'P n a n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4071(3)
_cell_length_b                   5.4895(4)
_cell_length_c                   24.549(2)
_cell_volume                     728.7
_refine_ls_R_factor_all          0.024
_cod_database_code               1001570
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,-z
x,1/2-y,1/2-z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2+x,-y,z
-x,1/2+y,1/2+z
1/2+x,1/2+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+ 8 e -0.0052(20) 0.2666(8) 0.0605(1) 0.5 0 d
Pb1 Pb2+ 8 e -0.0052(20) 0.2666(8) 0.0605(1) 0.5 0 d
Ba1 Ba2+ 8 e 0.0089(22) 0.75 0.1756(1) 0.5 0 d
La1 La3+ 8 e 0.0089(22) 0.75 0.1756(1) 0.5 0 d
Cu1 Cu2+ 4 d 0.5 0.75 0.25 1. 0 d
O1 O2- 8 e 0.75 0. 0.25 1. 0 d
O2 O2- 8 e 0.4966(22) 0.7814(11) 0.1464(2) 1. 0 d
O3 O2- 8 e 0.9025(10) 0.6450(9) 0.0696(3) 0.5 0 d
O4 O2- 8 e 0.0975(10) 0.6450(9) 0.0696(3) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Pb2+ 2.000
Ba2+ 2.000
La3+ 3.000
Cu2+ 2.000
O2- -2.000
