#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/87/1528758.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_1528758
loop_
_publ_author_name
'Nguyen, X.H.'
'Bouree-Vigneron, F.'
'Galez, P.'
'Pisch, A.'
'Soubeyroux, J.L.'
'Beauquis, S.'
'Bertrand, C.'
_publ_section_title
;
 High resolution and in situ neutron powder diffraction study of the
 crystal structure and the stability of Ba4 Ca Cu3 O(8+delta)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              3207
_journal_page_last               3217
_journal_volume                  178
_journal_year                    2005
_chemical_formula_sum            'Ba4 Ca Cu2.93 O7.19'
_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            2
_cell_length_a                   8.1976
_cell_length_b                   8.1976
_cell_length_c                   8.0709
_cell_volume                     542.370
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Nguyen_JSSCBI_2005_730.cif
_cod_data_source_block           Ba4Ca1Cu2.93O7.19
_cod_original_cell_volume        542.3698
_cod_original_formula_sum        'Ba4 Ca1 Cu2.93 O7.19'
_cod_database_code               1528758
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
O2 O-2 0.781 0.5 0.5 1 0.0
O4 O-2 0.5 0.5 0.773 0.92 0.0
Ca1 Ca+2 0 0 0 1 0.0
O1 O-2 0.277 0 0 0.96 0.0
Cu1 Cu+1 0 0 0.5 1 0.0
Cu4 Cu+1 0 0.5 0.5 0.96 0.0
Ba1 Ba+2 0.2545 0.2545 0.2545 1 0.0
O6 O-2 0.049 0.535 0.284 0.014 0.0
O3 O-2 0 0 0.278 0.95 0.0
Ca2 Ca+2 0.5 0.5 0.5 1 0.0
Cu2 Cu+1 0.5 0.5 0 0.94 0.0
O5 O-2 0.235 0.5 0 0.65 0.0
Cu3 Cu+1 0 0.5 0 1 0.0
