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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/8/10/42/8104266.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_8104266
loop_
_publ_author_name
'Mestres, L.'
'Martinez, M.L.'
'Rodriguez, A.'
_publ_section_title
;
 The isomorphism between CuSeO45H2O and CuSO4 5H2O
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              179
_journal_page_last               187
_journal_volume                  180
_journal_year                    1987
_chemical_formula_sum            'Cu O9 S0.37 Se0.63'
_chemical_name_systematic        'Cu (S O4).37 (Se O4).63 (H2 O)8'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.6
_cell_angle_beta                 107.3
_cell_angle_gamma                77.22
_cell_formula_units_Z            2
_cell_length_a                   6.16
_cell_length_b                   10.774
_cell_length_c                   6.045
_cell_volume                     372.601
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Mestres_ZEKRDZ_1987_1806.cif
_cod_data_source_block           Cu1O9S0.37Se0.63
_cod_original_cell_volume        372.6014
_cod_original_formula_sum        'Cu1 O9 S0.37 Se0.63'
_cod_database_code               8104266
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
O2 O-2 0.9586 0.3008 0.6293 1 0.0
O5 O-2 0.1823 0.0716 -0.1512 1 0.0
S1 S+6 0.9955 0.289 0.3771 0.37 0.0
O4 O-2 0.7481 0.3181 0.1985 1 0.0
O7 O-2 0.536 0.4061 -0.2912 1 0.0
Cu2 Cu+2 0.5 0.5 0 1 0.0
Se1 Se+6 0.9897 0.2862 0.3785 0.63 0.0
O6 O-2 0.7135 0.1176 -0.1467 1 0.0
O8 O-2 0.2462 0.4189 -0.0187 1 0.0
Cu1 Cu+2 0 0 0 1 0.0
O9 O-2 0.5713 0.1218 0.3721 1 0.0
O3 O-2 0.1462 0.3777 0.3649 1 0.0
O1 O-2 0.1035 0.1462 0.3274 1 0.0
