#------------------------------------------------------------------------------
#$Date: 2013-11-26 14:37:51 +0100 (Tue, 26 Nov 2013) $
#$Revision: 91022 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004048.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_1004048
_chemical_name_systematic          'Potassium Diaquatetrabromoindate'
_chemical_formula_structural       'K (In Br4 (H2 O)2)'
_chemical_formula_sum            'Br4 H4 In K O2'
_[local]_cod_chemical_formula_sum_orig 'H4 Br4 In K O2'
_publ_section_title                'Potassium Diaquatetrabromoindate(III)'
loop_
_publ_author_name
  'Wignacourt, J P'
  'Mairesse, G'
  'Barbier, P'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    36
_journal_year                      1980
_journal_page_first                669
_journal_page_last                 671
_cell_length_a                     6.852(15)
_cell_length_b                     11.984(8)
_cell_length_c                     6.996(6)
_cell_angle_alpha                  90
_cell_angle_beta                   113.38(5)
_cell_angle_gamma                  90
_cell_volume                       527.3
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  In3+   3.000
  Br1-  -1.000
  O2-   -2.000
  K1+    1.000
  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
  In1   In3+   2 a 0. 0. 0. 1.  0 d
  Br1   Br1-   4 e 0.79670(3) 0.85202(6) 0.71425(12) 1.  0 d
  Br2   Br1-   4 e 0.65924(14) 0.12370(7) 0.87100(14) 1.  0 d
  O1    O2-    4 e 0.9082(10) 0.9224(4) 0.2471(9) 1.  2 d
  K1    K1+    4 e 0.7169(5) 0.0940(2) 0.3862(4) 0.5  0 d
_refine_ls_R_factor_all            0.046
_cod_database_code 1004048