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#$Date: 2023-11-12 12:37:04 +0200 (Sun, 12 Nov 2023) $
#$Revision: 287555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/74/9007452.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007452
loop_
_publ_author_name
'Singer, J.'
'Cromer, D. T.'
_publ_section_title
;
 The crystal structure analysis of zirconium sulphate tetrahydrate
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              719
_journal_page_last               723
_journal_paper_doi               10.1107/S0365110X59002134
_journal_volume                  12
_journal_year                    1959
_chemical_formula_sum            'H8 O12 S2 Zr'
_chemical_name_mineral           Zircosulphate
_space_group_IT_number           70
_symmetry_space_group_name_Hall  'F 2 2 -1d'
_symmetry_space_group_name_H-M   'F d d d :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   25.92
_cell_length_b                   11.62
_cell_length_c                   5.532
_cell_volume                     1666.185
_cell_formula_units_Z            8
_cod_depositor_comments
;
  Z value inserted according to given formula.
  Water oxygen renamed so they are treated as oxygens.
                               Miguel.
;
_exptl_crystal_density_diffrn    2.834
_cod_original_sg_symbol_H-M      'F d d d'
_cod_original_formula_sum        'Zr S2 O12 H8'
_cod_database_code               9007452
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+x,1/4-y,1/4+z
1/4+x,3/4-y,3/4+z
-x,y,-z
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
1/4-x,3/4+y,3/4+z
1/4-x,1/4+y,1/4+z
3/4-x,3/4+y,1/4+z
3/4-x,1/4+y,3/4+z
x,-y,-z
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
3/4+x,3/4+y,1/4-z
3/4+x,1/4+y,3/4-z
1/4+x,3/4+y,3/4-z
1/4+x,1/4+y,1/4-z
-x,-y,z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
1/4-x,1/4-y,1/4-z
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zr 0.00000 0.00000 0.00000 0.00574
S 0.30650 0.00000 0.00000 0.01116
O1 0.08740 0.22920 0.53750 0.01849
O2 0.02230 0.14860 0.78470 0.02064
O3 0.06590 0.05510 0.21700 0.02204
_database_code_amcsd 0009235
