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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/51/1535105.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_1535105
loop_
_publ_author_name
'Belokoneva, E.L.'
'Smirnitskaya, Yu.Ya.'
'Tsirel'son, V.G.'
_publ_section_title
;
 Distribution of electron density in dioptase as the result of precisional
 X-ray diffraction study.
;
_journal_name_full               'Zhurnal Neorganicheskoi Khimii'
_journal_page_first              1588
_journal_page_last               1596
_journal_volume                  37
_journal_year                    1992
_chemical_formula_sum            'Cu6 H12 O24 Si6'
_chemical_name_systematic        'Cu6 (Si6 O18) (H2 O)6'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                112.9
_cell_angle_beta                 112.9
_cell_angle_gamma                112.9
_cell_formula_units_Z            1
_cell_length_a                   8.818
_cell_length_b                   8.818
_cell_length_c                   8.818
_cell_volume                     448.523
_citation_journal_id_ASTM        ZNOKAQ
_cod_data_source_file            Belokoneva_ZNOKAQ_1992_1331.cif
_cod_data_source_block           H12Cu6O24Si6
_cod_original_cell_volume        448.5234
_cod_original_sg_symbol_Hall     '-R 3 (-y+z,x+z,-x+y+z)'
_cod_original_formula_sum        'H12 Cu6 O24 Si6'
_cod_database_code               1535105
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
-x,-y,-z
-z,-x,-y
-y,-z,-x
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 0.0264 -0.0118 -0.2638 1 0.0
O3 O-2 0.3224 0.3743 -0.0537 1 0.0
O2 O-2 -0.0455 0.2164 -0.3634 1 0.0
H2 H+1 0.7546 0.8019 0.5168 1 0.0
O4 O-2 0.6192 0.7204 0.3968 1 0.0
H1 H+1 0.5278 0.7079 0.4344 1 0.0
Si1 Si+4 0.08259 0.21654 -0.1762 1 0.0
Cu1 Cu+2 0.05878 0.46943 -0.3395 1 0.0
