#------------------------------------------------------------------------------
#$Date: 2015-09-09 12:34:32 +0300 (Wed, 09 Sep 2015) $
#$Revision: 155677 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/05/1530547.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_1530547
loop_
_publ_author_name
'Parise, J.B.'
'McCarron, E.M.'
_publ_section_title
;
 The structure of the 44 K superconductor (Y1-x Cax) Ba2 Cu3 O6+delta
 (delta <= 0.2)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              188
_journal_page_last               197
_journal_volume                  83
_journal_year                    1989
_chemical_formula_sum            'Ba2 Ca0.15 Cu3 O6 Y0.85'
_chemical_name_systematic        '(Y0.85 Ca0.15) Ba2 Cu3 O6'
_space_group_IT_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                   3.862
_cell_length_b                   3.862
_cell_length_c                   11.844
_cell_volume                     176.654
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Parise_JSSCBI_1989_1892.cif
_cod_data_source_block           Ba2Ca0.15Cu3O6Y0.85
_cod_original_cell_volume        176.6538
_cod_database_code               1530547
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu2 Cu+1 0 0 0.359 1 0.0
O1 O-2 0 0 0.1524 1 0.0
Cu1 Cu+1 0 0 0 1 0.0
Ba1 Ba+2 0.5 0.5 0.1961 1 0.0
O2 O-2 0 0.5 0.3777 1 0.0
Y1 Y+3 0.5 0.5 0.5 0.85 0.0
Ca1 Ca+2 0.5 0.5 0.5 0.15 0.0
