#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010933.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_1010933
_chemical_name_systematic
;
Magnesium potassium bromide chloride hydrate (1/1/1.5/1.5/6)
;
_chemical_name_mineral             'Bromcarnallite'
_chemical_compound_source          'synthetic'
_chemical_formula_structural       'K Mg (H2 O)6 Cl1.5 Br1.5'
_chemical_formula_analytical       'K Mg (H2 O)6 (Cl.54 Br.46)3'
_chemical_formula_sum              'H12 Br1.5 Cl1.5 K Mg O6'
_publ_section_title
;
Roentgenographische Untersuchung der Mischkristallreihe Karnallit-
Bromkarnallit
;
loop_
_publ_author_name
  'Andress, K R'
  'Saffe, O'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    101
_journal_year                      1939
_journal_page_first                451
_journal_page_last                 469
_cell_length_a                     13.370(4)
_cell_length_b                     13.370(4)
_cell_length_c                     6.713(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1200.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 4/n S'
_symmetry_Int_Tables_number        85
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,-z'
  '-y,x,-z'
  'y,-x,-z'
  '1/2-y,1/2+x,z'
  '1/2+y,1/2-x,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mg2+   2.000
  K1+    1.000
  Br1-  -1.000
  Cl1-  -1.000
  O2-   -2.000
  H1+    1.000
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+   4 e 0.25 0.25 0.5 1.  0 d
  K1    K1+    2 a 0. 0. 0. 1.  0 d
  K2    K1+    2 c 0. 0.5 0.08 1.  0 d
  Br1   Br1-   2 b 0. 0. 0.5 0.5  0 d
  Br2   Br1-   2 c 0. 0.5 0.58(1) 0.5  0 d
  Br3   Br1-   8 g 0. 0.25 0.008(1) 0.5  0 d
  Cl1   Cl1-   2 b 0. 0. 0.5 0.5  0 d
  Cl2   Cl1-   2 c 0. 0.5 0.58(1) 0.5  0 d
  Cl3   Cl1-   8 g 0. 0.25 0.008(1) 0.5  0 d
  O1    O2-    8 g 0.3 0.3 0.78 1.  2 d
  O2    O2-    8 g 0.29 0.1 0.58 1.  2 d
  O3    O2-    8 g 0.09 0.22 0.58 1.  2 d
  H1    H1+    8 g -1. -1. -1. 6.  0 dum