#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/76/9007642.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_9007642
loop_
_publ_author_name
'Clark, J. R.'
'Evans, H. T.'
'Erd, R. C.'
_publ_section_title
;
 Tachyhydrite, dimagnesium calcium chloride 12-hydrate
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2736
_journal_page_last               2739
_journal_paper_doi               10.1107/S0567740880009818
_journal_volume                  36
_journal_year                    1980
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca Cl6 H24 Mg2 O12'
_chemical_name_mineral           Tachyhydrite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.136
_cell_length_b                   10.136
_cell_length_c                   17.318
_cell_formula_units_Z            3
_cell_volume                     1540.854
_database_code_amcsd             0009720
_exptl_crystal_density_diffrn    1.673
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ca Cl6 Mg2 O12 H24'
_cod_database_code               9007642
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.03100 0.03100 0.03380 0.01550 0.00000 0.00000
Cl 0.04760 0.04650 0.04230 0.02990 -0.00440 -0.00360
Mg 0.03020 0.03020 0.03340 0.01510 0.00000 0.00000
O1 0.03800 0.05200 0.04200 0.01600 0.00600 0.00000
O2 0.04500 0.05000 0.06000 0.02300 0.01600 0.00400
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.00000 0.00000 0.00000
Cl 0.17800 -0.06880 0.09260
Mg 0.00000 0.00000 0.32430
O1 0.18820 0.07000 0.25480
O2 -0.18970 -0.06280 0.39200
H1 0.18000 0.04000 0.20600
H2 0.27000 0.18000 0.26300
H3 -0.20000 0.02000 0.41600
H4 -0.23000 -0.16000 0.41700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009720
