#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002212.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_2002212
_chemical_name_systematic
;
Calcium gallium aluminium oxide (1/.5/1.5/4)
;
_chemical_formula_structural       'Ca Ga0.5 Al1.5 O4'
_chemical_formula_sum              'Al1.5 Ca Ga.5 O4'
_publ_section_title
;
Ueber Erdalkalimetalloxogallate. VI. Zum Problem der
Mischkristallbildung zwischen Ca Ga2 O4 Und Ca Al2
O4
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Schmachtel, W'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (2,1947-32,1977)
;
_journal_volume                    31
_journal_year                      1976
_journal_page_first                1604
_journal_page_last                 1606
_cell_length_a                     8.757
_cell_length_b                     8.113
_cell_length_c                     15.334
_cell_angle_alpha                  90
_cell_angle_beta                   90.27
_cell_angle_gamma                  90
_cell_volume                       1089.4
_cell_formula_units_Z              12
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  Ga3+   3.000
  Al3+   3.000
  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
  Ca1   Ca2+   4 e 0.239 0.034 0.089 1.  0 d
  Ca2   Ca2+   4 e 0.268 0.47 0.071 1.  0 d
  Ca3   Ca2+   4 e 0.738 0.529 0.246 1.  0 d
  Ga1   Ga3+   4 e 0.423 0.326 0.239 0.25  0 d
  Ga2   Ga3+   4 e 0.42 0.726 0.232 0.25  0 d
  Ga3   Ga3+   4 e 0.597 0.828 0.078 0.25  0 d
  Ga4   Ga3+   4 e 0.611 0.22 0.08 0.25  0 d
  Ga5   Ga3+   4 e 0.935 0.728 0.09 0.25  0 d
  Ga6   Ga3+   4 e 0.939 0.335 0.093 0.25  0 d
  Al1   Al3+   4 e 0.423 0.326 0.239 0.75  0 d
  Al2   Al3+   4 e 0.42 0.726 0.232 0.75  0 d
  Al3   Al3+   4 e 0.597 0.828 0.078 0.75  0 d
  Al4   Al3+   4 e 0.611 0.22 0.08 0.75  0 d
  Al5   Al3+   4 e 0.935 0.728 0.09 0.75  0 d
  Al6   Al3+   4 e 0.939 0.335 0.093 0.75  0 d
  O1    O2-    4 e 0.077 0.237 0.024 1.  0 d
  O2    O2-    4 e 0.017 0.533 0.111 1.  0 d
  O3    O2-    4 e 0.055 0.868 0.148 1.  0 d
  O4    O2-    4 e 0.248 0.245 0.201 1.  0 d
  O5    O2-    4 e 0.435 0.258 0.026 1.  0 d
  O6    O2-    4 e 0.428 0.853 0.138 1.  0 d
  O7    O2-    4 e 0.437 0.524 0.187 1.  0 d
  O8    O2-    4 e 0.585 0.226 0.196 1.  0 d
  O9    O2-    4 e 0.679 0.024 0.054 1.  0 d
  O10   O2-    4 e 0.753 0.358 0.045 1.  0 d
  O11   O2-    4 e 0.748 0.723 0.133 1.  0 d
  O12   O2-    4 e 0.918 0.248 0.196 1.  0 d
_refine_ls_R_factor_all            0.091