#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002866.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_2002866
_chemical_name_systematic
;
Calcium gallium iron aluminum oxide (1/0.7/0.7/0.6/4)
;
_chemical_formula_structural       'Ca Ga0.7 Fe0.7 Al0.6 O4'
_chemical_formula_sum            'Al0.6 Ca Fe0.7 Ga0.7 O4'
_[local]_cod_chemical_formula_sum_orig 'Al.6 Ca Fe.7 Ga.7 O4'
_publ_section_title
;
Zur Kristallstruktur von Oxometallaten A M2 O4: Ca Ga(2-x) M(x) O4 mit
M= Fe, Al und M= Cr; Ca Ga.7 Fe.7 Al.6 O4 und Ca Ga1.65 Cr.3
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Tams, G'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_volume                    171
_journal_year                      1991
_journal_page_first                163
_journal_page_last                 169
_cell_length_a                     7.9599(44)
_cell_length_b                     8.7479(53)
_cell_length_c                     10.4638(64)
_cell_angle_alpha                  90
_cell_angle_beta                   94.68
_cell_angle_gamma                  90
_cell_volume                       726.2
_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
  Ca2+   2.000
  Ga3+   3.000
  Fe3+   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 0.5363(7) 0.2400(6) 0.3544(5) 1.  0 d
  Ca2   Ca2+   4 e 0.9991(7) 0.2143(6) 0.3698(5) 1.  0 d
  Ga1   Ga3+   4 e 0.2904(5) 0.3913(5) 0.1180(4) 0.35  0 d
  Fe1   Fe3+   4 e 0.2904(5) 0.3913(5) 0.1180(4) 0.35  0 d
  Al1   Al3+   4 e 0.2904(5) 0.3913(5) 0.1180(4) 0.3  0 d
  Ga2   Ga3+   4 e 0.6973(5) 0.4041(5) 0.1099(3) 0.35  0 d
  Fe2   Fe3+   4 e 0.6973(5) 0.4041(5) 0.1099(3) 0.35  0 d
  Al2   Al3+   4 e 0.6973(5) 0.4041(5) 0.1099(3) 0.3  0 d
  Ga3   Ga3+   4 e 0.8216(5) 0.5554(6) 0.3610(4) 0.35  0 d
  Fe3   Fe3+   4 e 0.8216(5) 0.5554(6) 0.3610(4) 0.35  0 d
  Al3   Al3+   4 e 0.8216(5) 0.5554(6) 0.3610(4) 0.3  0 d
  Ga4   Ga3+   4 e 0.2319(6) 0.5589(6) 0.3691(4) 0.35  0 d
  Fe4   Fe3+   4 e 0.2319(6) 0.5589(6) 0.3691(4) 0.35  0 d
  Al4   Al3+   4 e 0.2319(6) 0.5589(6) 0.3691(4) 0.3  0 d
  O1    O2-    4 e 0.361(2) 0.435(2) 0.281(2) 1.  0 d
  O2    O2-    4 e 0.730(2) 0.421(2) 0.459(2) 1.  0 d
  O3    O2-    4 e 0.144(2) 0.242(2) 0.068(2) 1.  0 d
  O4    O2-    4 e 0.486(2) 0.340(2) 0.055(2) 1.  0 d
  O5    O2-    4 e 0.026(2) 0.482(2) 0.328(2) 1.  0 d
  O6    O2-    4 e 0.210(2) 0.568(2) 0.041(2) 1.  0 d
  O7    O2-    4 e 0.719(2) 0.584(2) 0.201(2) 1.  0 d
  O8    O2-    4 e 0.764(2) 0.246(2) 0.211(2) 1.  0 d
_refine_ls_R_factor_all            0.052
_cod_database_code 2002866