#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/13/9011323.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_9011323
loop_
_publ_author_name
'Sugimoto, K.'
'Dinnebier, R. E.'
'Hanson, J. C.'
_publ_section_title
;
 Structures of three dehydration products of bischofite from in situ
 synchrotron powder diffraction data (MgCl2*nH2O; n = 1,2,4)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              235
_journal_page_last               242
_journal_paper_doi               10.1107/S0108768107002558
_journal_volume                  63
_journal_year                    2007
_chemical_formula_structural     MgCl2*2H2O
_chemical_formula_sum            'Cl2 H4 Mg O2'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.580
_cell_angle_gamma                90
_cell_length_a                   7.4279
_cell_length_b                   8.5736
_cell_length_c                   3.65065
_cell_formula_units_Z            2
_cell_volume                     229.886
_exptl_crystal_density_diffrn    1.896
_cod_original_formula_sum        'Mg Cl2 O2 H4'
_cod_database_code               9011323
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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 0.00000 0.00000 0.00000 0.03290
Cl 0.23723 0.00000 0.55880 0.03930
O 0.00000 0.23420 0.00000 0.03100
H 0.10575 0.30380 0.02300 0.03120
_cod_duplicate_entry 2102790
