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#$Date: 2015-10-14 13:49:48 +0300 (Wed, 14 Oct 2015) $
#$Revision: 168373 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/94/1539453.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_1539453
loop_
_publ_author_name
'Adams, R.D.'
'Layland, R.C.'
'Payen, C.'
_publ_section_title
;
 The synthesis, crystal structure and magnetic properties of Cu4 (As O4)2
 (O) and Ba2 Cu7 (As O4)6
;
_journal_name_full               'Chem. Ber./Recueil'
_journal_page_first              63
_journal_page_last               67
_journal_volume                  130
_journal_year                    1997
_chemical_formula_sum            'As6 Ba2 Cu7 O24'
_chemical_name_systematic        'Ba2 Cu7 (As O4)6'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.28
_cell_angle_beta                 93.6
_cell_angle_gamma                89.12
_cell_formula_units_Z            1
_cell_length_a                   8.42
_cell_length_b                   11.42
_cell_length_c                   5.2097
_cell_volume                     499.895
_citation_journal_id_ASTM        CHBRFW
_cod_data_source_file            Adams_CHBRFW_1997_1798.cif
_cod_data_source_block           As6Ba2Cu7O24
_cod_original_cell_volume        499.8947
_cod_database_code               1539453
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
O1 O-2 0.9208 0.0842 0.6844 1 0.0
Cu5 Cu+2 0 0 0 1 0.0
Cu2 Cu+2 0.5 0.5 0 1 0.0
O3 O-2 0.7383 0.2809 0.883 1 0.0
O11 O-2 0.6035 0.6157 0.21 1 0.0
O9 O-2 0.761 -0.0472 0.308 1 0.0
O5 O-2 0.9122 0.3722 0.277 1 0.0
Cu3 Cu+2 0.084 0.17983 0.5402 1 0.0
O4 O-2 0.7826 0.4996 0.615 1 0.0
As1 As+5 0.73783 0.0567 0.5342 1 0.0
O7 O-2 0.2583 0.2593 0.396 1 0.0
As3 As+5 0.92419 0.27989 0.0237 1 0.0
Ba1 Ba+2 0.44866 0.17427 0.99573 1 0.0
Cu1 Cu+2 0.7255 0.33526 0.5214 1 0.0
O12 O-2 0.4957 0.6037 0.6979 1 0.0
O8 O-2 0.621 0.0137 0.76 1 0.0
As2 As+5 0.6596 0.61307 0.5247 1 0.0
Cu4 Cu+2 0 0.5 0.5 1 0.0
O10 O-2 0.9869 0.1516 0.173 1 0.0
O6 O-2 0.0518 0.3149 0.802 1 0.0
O2 O-2 0.6683 0.1835 0.398 1 0.0
