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#$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001586.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_1001586
loop_
_publ_author_name
'Suard, E'
'Caignaert, V'
'Maignan, A'
'Bouree, F'
'Raveau, B'
_publ_section_title
;
Influence of thermal treatment on Y~1-x~Ca~x~Ba~2~Cu~3-x~Co~x~O~7~. A
neutron diffraction study
;
_journal_coden_ASTM              PHYCE6
_journal_name_full               'Physica C (Amsterdam) (152,1988-)'
_journal_page_first              164
_journal_page_last               172
_journal_paper_doi               10.1016/0921-4534(93)90021-H
_journal_volume                  210
_journal_year                    1993
_chemical_formula_structural
;
(Y0.86 Ca0.14) Ba2 Cu2 (Cu0.88 Co0.12) O6.96
;
_chemical_formula_sum            'Ba2 Ca0.14 Co0.12 Cu2.88 O6.96 Y0.86'
_chemical_name_systematic
;
Yttrium calcium barium copper cobalt oxide (0.9/0.1/2/2.9/0.1/6.96)
;
_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                   3.8618(1)
_cell_length_b                   3.8618(1)
_cell_length_c                   11.6910(3)
_cell_volume                     174.4
_refine_ls_R_factor_all          0.021
_cod_original_formula_sum        'Ba2 Ca.14 Co.12 Cu2.88 O6.96 Y.86'
_cod_database_code               1001586
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_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
Y1 Y3+ 1 d 0.5 0.5 0.5 0.86(2) 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.14(2) 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1872(2) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.88 0 d
Co1 Co2+ 1 a 0. 0. 0. 0.12 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3575(1) 1. 0 d
O1 O2- 4 i 0. 0.5 0.3770(1) 1. 0 d
O2 O2- 2 g 0. 0. 0.1562(2) 1. 0 d
O3 O2- 4 n 0.046(3) 0.5 0. 0.240(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
Cu2+ 2.370
Co2+ 2.000
O2- -2.000