#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001376.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_1001376
loop_
_publ_author_name
'Domenges, B'
'Hervieu, M'
'Michel, C'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
La₃ Ba₃ Cu₆ O₁₄₊ₓ: A Single Phase Or A Mixture?
;
_journal_coden_ASTM              PSSABA
_journal_name_full
;
Physica Status Solidi, Sectio A: Applied Research
;
_journal_page_first              73
_journal_page_last               84
_journal_paper_doi               10.1002/pssa.2211070106
_journal_volume                  107
_journal_year                    1988
_chemical_formula_structural     'La1.5 Ba1.5 Cu3 O7.02'
_chemical_formula_sum            'Ba1.5 Cu3 La1.5 O7.02'
_chemical_name_systematic
;
Lanthanum barium copper oxide (1.5/1.5/3/7.02)
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.9098(1)
_cell_length_b                   3.9098(1)
_cell_length_c                   11.7058(5)
_cell_volume                     178.9
_refine_ls_R_factor_all          0.024
_cod_database_code               1001376
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
La1 0.15(10) 0. 0. 0.15(10) 0. 1.11(18)
La2 0.76(12) 0. 0. 0.76(12) 0. 2.36(24)
Ba1 0.76(12) 0. 0. 0.76(12) 0. 2.36(24)
Cu1 2.85(17) 0. 0. 2.85(17) 0. 0.26(26)
Cu2 0.38(8) 0. 0. 0.38(8) 0. 0.28(16)
O1 3.45(17) 0. 0. 3.45(17) 0. .0(2)
O2 0.64(11) 0. 0. 0.65(11) 0. 1.26(9)
O3 11.56(83) 0. 0. 3.71(44) 0. 1.30(36)
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
La1 La3+ 1 d 0.5 0.5 0.5 1. 0 d
La2 La3+ 2 h 0.5 0.5 0.1816(3) 0.25 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1816(3) 0.75 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3452(2) 1. 0 d
O1 O2- 2 g 0. 0. 0.1577(4) 0.94(1) 0 d
O2 O2- 4 i 0. 0.5 0.3638(2) 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.57(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ba2+ 2.000
Cu2+ 2.180
O2- -2.000
