#------------------------------------------------------------------------------
#$Date: 2010-06-10 17:46:06 +0100 (Thu, 10 Jun 2010) $
#$Revision: 1213 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002213.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_2002213
_chemical_name_systematic          'Calcium digallium oxide'
_chemical_formula_structural       'Ca Ga2 O4'
_chemical_formula_sum              'Ca Ga2 O4'
_publ_section_title
;
Ueber Erdalkalimetalloxogallate. V. Die Kristallstruktur von monoklinem
Ca Ga2 O4
;
loop_
_publ_author_name
  'Deiseroth, H J'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    402
_journal_year                      1973
_journal_page_first                201
_journal_page_last                 205
_cell_length_a                     7.992
_cell_length_b                     8.83
_cell_length_c                     10.585
_cell_angle_alpha                  90
_cell_angle_beta                   94.72
_cell_angle_gamma                  90
_cell_volume                       744.4
_cell_formula_units_Z              8
_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
  Ga3+   3.000
  Ca2+   2.000
  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
  Ga1   Ga3+   4 e 0.29017(28) 0.39009(27) 0.11798(22) 1.  0 d
  Ga2   Ga3+   4 e 0.69825(29) 0.40502(26) 0.10924(21) 1.  0 d
  Ga3   Ga3+   4 e 0.82427(28) 0.55424(28) 0.36079(21) 1.  0 d
  Ga4   Ga3+   4 e 0.23428(30) 0.55976(27) 0.36928(22) 1.  0 d
  Ca1   Ca2+   4 e 0.53730(54) 0.23678(50) 0.35334(40) 1.  0 d
  Ca2   Ca2+   4 e -0.00033(53) 0.21374(50) 0.37087(42) 1.  0 d
  O1    O2-    4 e 0.3698(18) 0.4358(18) 0.2825(14) 1.  0 d
  O2    O2-    4 e 0.7273(17) 0.4146(16) 0.4587(13) 1.  0 d
  O3    O2-    4 e 0.1370(18) 0.2391(17) 0.0696(14) 1.  0 d
  O4    O2-    4 e 0.4846(19) 0.3390(17) 0.0525(14) 1.  0 d
  O5    O2-    4 e 0.2085(17) 0.5703(16) 0.0441(13) 1.  0 d
  O6    O2-    4 e 0.7218(17) 0.5873(16) 0.1977(13) 1.  0 d
  O7    O2-    4 e 0.7695(17) 0.2469(16) 0.2134(13) 1.  0 d
  O8    O2-    4 e 0.0301(18) 0.4732(17) 0.3250(13) 1.  0 d
_refine_ls_R_factor_all            0.082
_cod_database_code 2002213
_amcsd_database_code             AMCSD#0012998
_exptl_crystal_density_diffrn    4.346