#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/78/9007894.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_9007894
loop_
_publ_author_name
'Johnston, M. G.'
'Harrison, W. T. A.'
_publ_section_title
;
 Magnesium selenite dihydrate, MgSeO3*2H2O
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i24
_journal_page_last               i25
_journal_paper_doi               10.1107/S1600536801004135
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     MgSeO3*2H2O
_chemical_formula_sum            'H4 Mg O5 Se'
_space_group_IT_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                 98.7530
_cell_angle_gamma                90
_cell_length_a                   6.4818
_cell_length_b                   8.7975
_cell_length_c                   7.6367
_cell_formula_units_Z            4
_cell_volume                     430.401
_database_code_amcsd             0010352
_exptl_crystal_density_diffrn    2.890
_cod_original_formula_sum        'Mg Se O5 H4'
_cod_database_code               9007894
_amcsd_formula_title             MgSeO3*2H2O
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg 0.35091 0.36063 0.51565 0.01057
Se 0.10275 0.65135 0.33744 0.00948
O1 0.17070 0.82366 0.26329 0.01310
O2 -0.04230 0.69826 0.49487 0.01430
O3 0.32793 0.59188 0.46361 0.01260
O4 0.42180 0.14290 0.58080 0.01800
O5 0.38130 0.43340 0.79156 0.01670
H1 0.51500 0.14300 0.63200 0.05700
H2 0.33900 0.09400 0.62400 0.04500
H3 0.46500 0.49600 0.79500 0.02500
H4 0.42800 0.36400 0.87500 0.01800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010352
