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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/65/1536580.cif $
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#
# 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_1536580
loop_
_publ_author_name
'Khrustalev, V.N.'
'Struchkov, Yu.T.'
'Shamrai, N.B.'
'Pisarevskii, A.P.'
'Varfolomeev, M.B.'
_publ_section_title
;
 Crystal structure and thermal stability of barium perrhenate tetrahydrate
 Ba(ReO4)2*4H2O
;
_journal_name_full
;
Koordinatsionnaya Khimiya (= Coordination Chemistry (USSR))
;
_journal_page_first              362
_journal_page_last               365
_journal_volume                  20
_journal_year                    1994
_chemical_formula_sum            'Ba H8 O12 Re2'
_chemical_name_systematic        'Ba (Re O4)2 (H2 O)4'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.09
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.371
_cell_length_b                   12.572
_cell_length_c                   12.156
_cell_volume                     1126.473
_citation_journal_id_ASTM        KOKHDC
_cod_data_source_file            Khrustalev_KOKHDC_1994_1421.cif
_cod_data_source_block           H8Ba1O12Re2
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_chemical_formula_sum_orig   'H8 Ba1 O12 Re2'
_cod_database_code               1536580
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,-y-1/2,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 0.252 0.7515 0.4292 1 0.0
O11 O-2 0.228 0.767 0.671 1 0.0
O7 O-2 0.283 0.478 0.06 1 0.0
O8 O-2 0.412 0.687 0.021 1 0.0
O5 O-2 0.274 0.63 0.227 1 0.0
O1 O-2 0.299 0.563 0.559 1 0.0
O4 O-2 0.409 0.352 0.606 1 0.0
O12 O-2 0.236 0.998 0.68 1 0.0
Re1 Re+7 0.2497 0.43 0.5401 1 0.0
O6 O-2 0.046 0.651 0.047 1 0.0
O9 O-2 0.021 0.835 0.266 1 0.0
Re2 Re+7 0.2529 0.6127 0.0891 1 0.0
O3 O-2 0.034 0.399 0.591 1 0.0
O10 O-2 0.479 0.863 0.274 1 0.0
O2 O-2 0.251 0.403 0.398 1 0.0