#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001854.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_1001854
loop_
_publ_author_name
'Michel, C'
'Er-Rakho, L'
'Raveau, B'
_publ_section_title
;
The oxygen defect perovskite Ba La4 Cu5 O13.4, a metallic conductor
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              667
_journal_page_last               671
_journal_paper_doi               10.1016/0025-5408(85)90144-8
_journal_volume                  20
_journal_year                    1985
_chemical_formula_structural     'Ba La4 Cu5 O13.4'
_chemical_formula_sum            'Ba Cu5 La4 O13.4'
_chemical_name_systematic
;
Barium tetralanthanum pentacopper 13.4-oxide
;
_space_group_IT_number           83
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      83
_symmetry_space_group_name_Hall  '-P 4'
_symmetry_space_group_name_H-M   'P 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.644(4)
_cell_length_b                   8.644(4)
_cell_length_c                   3.867(3)
_cell_volume                     288.9
_exptl_crystal_density_meas      7.05
_refine_ls_R_factor_all          0.083
_cod_database_code               1001854
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
-x,-y,-z
x,y,-z
y,-x,-z
-y,x,-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
Ba1 Ba2+ 1 d 0.5 0.5 0.5 0.2 0 d
La1 La3+ 1 d 0.5 0.5 0.5 0.8 0 d
Ba2 Ba2+ 4 k 0.124(1) 0.277(1) 0.5 0.2 0 d
La2 La3+ 4 k 0.124(1) 0.277(1) 0.5 0.8 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu3+ 4 j 0.415(3) 0.168(2) 0. 1. 0 d
O1 O2- 1 b 0. 0. 0.5 0.893 0 d
O2 O2- 2 e 0. 0.5 0. 0.893 0 d
O3 O2- 4 j 0.261(7) 0.384(8) 0. 0.893 0 d
O4 O2- 4 j 0.229(8) 0.063(6) 0. 0.893 0 d
O5 O2- 4 k 0.428(10) 0.155(6) 0.5 0.893 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
La3+ 3.000
Cu3+ 2.560
O2- -2.000
