#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100084.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_1100084
loop_
_publ_author_name
'Simonov, M A'
'Troyanov, S I'
'Kemnitz, E'
'Haas, D'
'Kammler, M'
_publ_section_title              'Crystal structure of Mg (H S O₄)₂'
_journal_name_full               Kristallografiya
_journal_page_first              1220
_journal_page_last               1221
_journal_volume                  31
_journal_year                    1986
_chemical_formula_structural     'Mg (H S O4)2'
_chemical_formula_sum            'H2 Mg O8 S2'
_chemical_name_systematic        'Magnesium bis(hydrogensulfate)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 99.90(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.299(6)
_cell_length_b                   8.273(8)
_cell_length_c                   4.940(3)
_cell_volume                     293.9
_refine_ls_R_factor_all          0.03
_cod_database_code               1100084
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 2 a 0. 0. 0. 1. 0 d
S1 S6+ 4 e 0.23456(3) 0.17272(3) 0.56458(5) 1. 0 d
O1 O2- 4 e 0.2045(1) 0.8401(1) 0.9251(2) 1. 0 d
O2 O2- 4 e 0.0809(1) 0.1509(1) 0.7114(2) 1. 0 d
O3 O2- 4 e 0.0934(1) 0.5808(1) 0.7787(2) 1. 0 d
O4 O2- 4 e 0.1974(1) 0.1098(1) 0.2885(2) 1. 0 d
H1 H1+ 4 e 0.110(3) 0.500(2) 0.753(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S6+ 6.000
O2- -2.000
H1+ 1.000
