#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002228.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_2002228
_chemical_name_systematic          'Calcium iron gallium oxide (2/.5/1.5/5)'
_chemical_formula_structural       'Ca2 Fe0.5 Ga1.5 O5'
_chemical_formula_sum            'Ca2 Fe0.5 Ga1.5 O5'
_[local]_cod_chemical_formula_sum_orig 'Ca2 Fe.5 Ga1.5 O5'
_publ_section_title
;
Zur Kenntnis von Ca2 Fe Ga O5, ein Beitrag zur Kristallchemie von
(M2+)2 (Me3+)2 O5 -Verbindungen
;
loop_
_publ_author_name
  'Arpe, R'
  'Schenck, R von'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    410
_journal_year                      1974
_journal_page_first                97
_journal_page_last                 103
_cell_length_a                     5.597
_cell_length_b                     14.654
_cell_length_c                     5.383
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       441.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P c m n'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2-y,1/2+z'
  '-x,1/2+y,-z'
  '1/2+x,-y,1/2-z'
  '-x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  'x,1/2-y,z'
  '1/2-x,y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  Fe3+   3.000
  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+   8 d 0.026 0.1081 0.4833 1.  0 d
  Fe1   Fe3+   4 a 0. 0. 0. 0.5  0 d
  Ga1   Ga3+   4 a 0. 0. 0. 0.5  0 d
  Ga2   Ga3+   4 c 0.931 0.25 0.9501 1.  0 d
  O1    O2-    8 d 0.236 0.985 0.274 1.  0 d
  O2    O2-    4 c 0.876 0.25 0.602 1.  0 d
  O3    O2-    8 d 0.069 0.142 0.018 1.  0 d
_refine_ls_R_factor_all            0.055