#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100056.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_global
_chemical_name_systematic
;
Calcium Gallium Boron Oxide (1/1/1/4)
;
_chemical_formula_structural       'Ca Ga B O4'
_chemical_formula_sum              'B Ca Ga O4'
_publ_section_title
;
Synthesis and crystal structure of a new compound CaGaBO~4~
;
loop_
_publ_author_name
  'Yang, Z'
  'Liang, J'
  'Chen, X'
  'Xu, T'
  'Xu, Y'
_journal_name_full                 'Journal of Alloys and Compounds'
_journal_volume                    327
_journal_year                      2001
_journal_page_first                215
_journal_page_last                 219
_cell_length_a                    15.473(1)
_cell_length_b                     8.2940(8)
_cell_length_c                     5.8392(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       749.3
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'C cc2'
_symmetry_Int_Tables_number        37
_symmetry_cell_setting             Orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  'x,-y,1/2+z'
  '-x,y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2-y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
  B3+    3.000
  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
  B     B3+    8 d  0.405      0.728      0.357      1.  0 c
  Ca    Ca2+   8 d  0.4110(2)  0.8560(5) -0.102(2)   1.  0 d
  Ga    Ga3+   8 d  0.2949(1)  0.4869(4)  0.141(2)   1.  0 d
  O1    O2-    8 d  0.2365(7)  0.4666(14) 0.398(6)   1.  0 d
  O2    O2-    8 d  0.4412(7)  0.8743(13) 0.318(3)   1.  0 d
  O3    O2-    8 d  0.3685(11) 0.6733(16) 0.155(3)   1.  0 d
  O4    O2-    8 d  0.3753(12) 0.6933(19) 0.567(3)   1.  0 d
_refine_ls_R_factor_all            0.10