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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/2/10/62/2106247.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2106247
loop_
_publ_author_name
'Bear, I.J.'
'Mumme, W.G.'
_publ_section_title
;
 The crystal chemistry of zirconium sulphates. IV. The structure of the
 gamma-monohydrate
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1125
_journal_page_last               1131
_journal_volume                  26
_journal_year                    1970
_chemical_formula_sum            'H2 O9 S2 Zr'
_chemical_name_systematic        'Zr (S O4)2 (H2 O)'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.2
_cell_angle_beta                 99.8
_cell_angle_gamma                109.2
_cell_formula_units_Z            2
_cell_length_a                   7.89
_cell_length_b                   5.21
_cell_length_c                   8.96
_cell_volume                     338.475
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Bear_ACBCAR_1970_1776.cif
_cod_data_source_block           H2O9S2Zr1
_cod_original_cell_volume        338.4748
_cod_original_formula_sum        'H2 O9 S2 Zr1'
_cod_database_code               2106247
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 0.6714 0.6534 0.123 1 0.0
O8 O-2 0.8848 0.4192 0.1886 1 0.0
S2 S+6 0.7586 0.0971 0.4726 1 0.0
O4 O-2 0.9335 0.185 0.4191 1 0.0
O3 O-2 0.6004 0.0475 0.3527 1 0.0
Zr1 Zr+4 0.12 0.3025 0.2719 1 0.0
O5 O-2 0.2554 0.1462 0.4559 1 0.0
O6 O-2 0.2314 0.6851 0.407 1 0.0
O1 O-2 0.3951 0.3325 0.2402 1 0.0
O9 O-2 -0.0072 -0.1058 0.153 1 0.0
S1 S+6 0.8424 0.6368 0.1025 1 0.0
O7 O-2 0.1593 0.4452 0.0588 1 0.0
