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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/40/1524042.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_1524042
loop_
_publ_author_name
'Baud, G.'
'Besse, J.P.'
'Smeur, G.'
'Chevalier, R.'
_publ_section_title
;
 Structure de nouvelles Apatites au rhenium contenant des anions
 voluminaux: Ba10 (RE O5)6 X2 (X = Br, I)
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              675
_journal_page_last               682
_journal_volume                  14
_journal_year                    1979
_chemical_formula_sum            'Ba10 H1.23 I0.77 O31.23 Re6'
_chemical_name_systematic        'Ba10 (Re O5)6 I0.77 (O H)1.23'
_space_group_IT_number           185
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.932
_cell_length_b                   10.932
_cell_length_c                   7.776
_cell_volume                     804.797
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Baud_MRBUAC_1979_389.cif
_cod_data_source_block           H1.23Ba10I0.77O31.23Re6
_cod_original_cell_volume        804.7966
_cod_original_formula_sum        'H1.23 Ba10 I0.77 O31.23 Re6'
_cod_database_code               1524042
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
y,x,z
-x+y,y,z+1/2
-x,-x+y,z
-y,-x,z+1/2
x-y,-y,z
x,x-y,z+1/2
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
Ba1 Ba+2 0.6667 0.3333 0.0005 1 0.0
O4 O-2 0 0 0.9693 0.615 0.0
Re1 Re+7 0.3921 0 0.2934 1 0.0
I1 I-1 0 0 0.9693 0.385 0.0
O2 O-2 0.5788 0.1296 0.2562 1 0.0
O1 O-2 0.2956 0 0.1132 1 0.0
Ba2 Ba+2 0.2633 0 0.7393 1 0.0
O3 O-2 0.3878 0.1296 0.4384 1 0.0
