#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1010200.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_1010200
_chemical_name_systematic          'Tetraamminetitanium chloride - $-beta'
_chemical_formula_structural       '(N H3)4 Ti Cl4'
_chemical_formula_sum              'H12 Cl4 N4 Ti'
_publ_section_title
;
An X-Ray Examination of Titanium Nitride. II.
;
_publ_author_name                  'Brager, A'
_journal_name_full                 'Acta Physicochimica (USSR)'
_journal_coden_ASTM                ACPYAR
_journal_volume                    10
_journal_year                      1939
_journal_page_first                887
_journal_page_last                 902
_cell_length_a                     7.72
_cell_length_b                     7.72
_cell_length_c                     7.72
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       460.1
_cell_formula_units_Z              2
_exptl_crystal_density_meas        1.8
_symmetry_space_group_name_H-M     'I 4/m m m'
_symmetry_Int_Tables_number        139
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  '-y,x,z'
  'y,-x,z'
  'y,x,z'
  '-y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,-z'
  '-x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,-z'
  'y,x,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2-y,1/2-x,1/2-z'
  '1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ti4+   4.000
  Cl1-  -1.000
  N3-   -3.000
  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
  Ti1   Ti4+   2 a 0. 0. 0. 1.  0 d
  Cl1   Cl1-   4 e 0. 0. 0.265 1.  0 d
  Cl2   Cl1-   4 d 0. 0.5 0.25 1.  0 d
  N1    N3-    8 h 0.3 0.3 0. 1.  3 d
  H1    H1+    8 h -1. -1. -1. 3.  0 dum