#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001129.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_1001129
_chemical_name_systematic
;
Potassium magnesium titanium oxide (0.8/0.4/1.6/4)
;
_chemical_formula_structural       'K.80 Mg.40 Ti1.60 O4'
_chemical_formula_sum            'K0.8 Mg0.4 O4 Ti1.6'
_[local]_cod_chemical_formula_sum_orig 'K.8 Mg.4 O4 Ti1.6'
_publ_section_title
;
Nouveaux oxydes a structure en feuillets: Les titanates de potassium
non-stoechiometriques K~X~ (M~Y~ Ti~2-Y~) O~4~
;
loop_
_publ_author_name
  'Groult, D'
  'Mercey, C'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    32
_journal_year                      1980
_journal_page_first                289
_journal_page_last                 296
_cell_length_a                     3.8207(5)
_cell_length_b                     15.641(5)
_cell_length_c                     2.9814(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       178.2
_cell_formula_units_Z              2
_exptl_crystal_density_meas        3.4
_symmetry_space_group_name_H-M     'C m c 21'
_symmetry_Int_Tables_number        36
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,z'
  '-x,-y,1/2+z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Mg2+   2.000
  Ti4+   4.000
  O2-   -2.000
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
  K1    K1+    4 a 0. 0.0014(10) 0.243(11) 0.4  0 d
  Mg1   Mg2+   4 a 0. 0.3136(2) 0.639(10) 0.2  0 d
  Ti1   Ti4+   4 a 0. 0.3136(2) 0.639(10) 0.8  0 d
  O1    O2-    4 a 0. 0.2178(5) 0.148(21) 1.  0 d
  O2    O2-    4 a 0. 0.3835(3) 0.096(11) 1.  0 d
_refine_ls_R_factor_all            0.053
_cod_database_code 1001129