#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002270.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_2002270
_chemical_name_systematic          'Calcium digallate'
_chemical_formula_structural       'Ca (Ga2 O4)'
_chemical_formula_sum              'Ca Ga2 O4'
_publ_section_title
;
Ueber Erdalkalimetalloxogallate. III. Untersuchung des Aufbaus von Ca
Ga2 O4
;
loop_
_publ_author_name
  'Deiseroth, H J'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    396
_journal_year                      1973
_journal_page_first                157
_journal_page_last                 164
_cell_length_a                     10.189
_cell_length_b                     7.725
_cell_length_c                     9.032
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       710.9
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P n a 21'
_symmetry_Int_Tables_number        33
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  Ga3+   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 a 0.3223 0.5081 0.1259 1.  0 d
  Ca2   Ca2+   4 a 0.386 -0.0009 0.0782 1.  0 d
  Ga1   Ga3+   4 a 0.1174 0.2152 0.25 1.  0 d
  Ga2   Ga3+   4 a 0.094 0.81333 0.2492 1.  0 d
  Ga3   Ga3+   4 a 0.3479 0.7585 0.4228 1.  0 d
  Ga4   Ga3+   4 a 0.3714 0.3086 0.4221 1.  0 d
  O1    O2-    4 a 0.297 0.209 0.257 1.  0 d
  O2    O2-    4 a 0.452 0.831 0.272 1.  0 d
  O3    O2-    4 a 0.094 0.369 0.097 1.  0 d
  O4    O2-    4 a 0.031 0.018 0.189 1.  0 d
  O5    O2-    4 a 0.045 0.262 0.432 1.  0 d
  O6    O2-    4 a 0.179 0.832 0.424 1.  0 d
  O7    O2-    4 a 0.202 0.74 0.101 1.  0 d
  O8    O2-    4 a 0.304 0.527 0.4 1.  0 d