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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006110.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_1006110
loop_
_publ_author_name
'Navarro, J M'
'Fuertes, A'
'Gomez-Romero, P'
'Rodriguez-Carjaval, J'
_publ_section_title
;
Crystal structure of La1.85 Ba0.15 Ca Cu2 O6+y determined by neutron
powder diffraction
;
_journal_coden_ASTM              SSCOA4
_journal_name_full               'Solid State Communications'
_journal_page_first              677
_journal_page_last               681
_journal_paper_doi               10.1016/0038-1098(92)90619-K
_journal_volume                  81
_journal_year                    1992
_chemical_formula_structural     '(La1.85 Ba0.15) Ca Cu2 O6'
_chemical_formula_sum            'Ba0.15 Ca Cu2 La1.85 O6'
_chemical_name_systematic        'Lanthanum barium calcium copper oxide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.83304(6)
_cell_length_b                   3.83304(6)
_cell_length_c                   19.5327(5)
_cell_volume                     287.0
_refine_ls_R_factor_all          0.0669
_cod_original_formula_sum        'Ba.15 Ca Cu2 La1.85 O6'
_cod_database_code               1006110
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
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,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
Ca1 Ca2+ 2 a 0. 0. 0. 0.76(5) 0 d
La1 La3+ 2 a 0. 0. 0. 0.24(5) 0 d
La2 La3+ 4 e 0. 0. 0.1759(1) 0.81(1) 0 d
Ca2 Ca2+ 4 e 0. 0. 0.1759(1) 0.115(1) 0 d
Ba1 Ba2+ 4 e 0. 0. 0.1759(1) 0.075 0 d
Cu1 Cu2+ 4 e 0. 0. 0.5852(1) 1. 0 d
O1 O2- 8 g 0. 0.5 0.0820(1) 1. 0 d
O2 O2- 4 e 0. 0. 0.7031(2) 1. 0 d
O3 O2- 2 b 0. 0. 0.5 0.04 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
La3+ 3.000
Ba2+ 2.000
Cu2+ 2.110
O2- -2.000
