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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/13/9011324.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_9011324
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*H2O
_chemical_formula_sum            'Cl2 H2 Mg O'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.9171
_cell_length_b                   3.63421
_cell_length_c                   11.4775
_cell_formula_units_Z            4
_cell_volume                     371.947
_exptl_crystal_density_diffrn    2.022
_cod_original_formula_sum        'Mg Cl2 O H2'
_cod_database_code               9011324
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-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 0.18330 0.25000 0.01920 0.04660
Cl1 0.31300 -0.25000 -0.08540 0.03750
Cl2 0.03410 0.75000 0.12531 0.04320
O 0.32510 0.25000 0.14490 0.04900
H1 0.30380 0.25000 0.22870 0.05400
H2 0.43480 0.25000 0.13960 0.05400
_cod_duplicate_entry 2102791
