#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000298.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_4000298
_journal_name_full 'Chemistry of Materials'
_journal_year    2003
_chemical_formula_sum                  "Ca Cu3 Ga2.00 Nb2.00 O12"
_chemical_formula_weight               747.94
_cell_formula_units_Z                  2
_pd_phase_name                         CaCu3Ga2Nb2O12
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M         'I m -3'
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z
       2 +z,+x,+y
       3 +y,+z,+x
       4 +x,+y,-z
       5 -z,+x,+y
       6 +y,-z,+x
       7 -z,+x,-y
       8 -y,-z,+x
       9 +y,-z,-x
      10 -x,+y,-z
      11 -z,-x,+y
      12 +x,-y,-z
      -1 -x,-y,-z
      -2 -z,-x,-y
      -3 -y,-z,-x
      -4 -x,-y,+z
      -5 +z,-x,-y
      -6 -y,+z,-x
      -7 +z,-x,+y
      -8 +y,+z,-x
      -9 -y,+z,+x
     -10 +x,-y,+z
     -11 +z,+x,-y
     -12 -x,+y,+z
     101 +x+1/2,+y+1/2,+z+1/2
     102 +z+1/2,+x+1/2,+y+1/2
     103 +y+1/2,+z+1/2,+x+1/2
     104 +x+1/2,+y+1/2,-z+1/2
     105 -z+1/2,+x+1/2,+y+1/2
     106 +y+1/2,-z+1/2,+x+1/2
     107 -z+1/2,+x+1/2,-y+1/2
     108 -y+1/2,-z+1/2,+x+1/2
     109 +y+1/2,-z+1/2,-x+1/2
     110 -x+1/2,+y+1/2,-z+1/2
     111 -z+1/2,-x+1/2,+y+1/2
     112 +x+1/2,-y+1/2,-z+1/2
    -101 -x+1/2,-y+1/2,-z+1/2
    -102 -z+1/2,-x+1/2,-y+1/2
    -103 -y+1/2,-z+1/2,-x+1/2
    -104 -x+1/2,-y+1/2,+z+1/2
    -105 +z+1/2,-x+1/2,-y+1/2
    -106 -y+1/2,+z+1/2,-x+1/2
    -107 +z+1/2,-x+1/2,+y+1/2
    -108 +y+1/2,+z+1/2,-x+1/2
    -109 -y+1/2,+z+1/2,+x+1/2
    -110 +x+1/2,-y+1/2,+z+1/2
    -111 +z+1/2,+x+1/2,-y+1/2
    -112 -x+1/2,+y+1/2,+z+1/2
_cell_length_a                         7.47057(26)
_cell_length_b                         7.47057
_cell_length_c                         7.47057
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           416.92801
loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
CA
CA1     0.0          0.0          0.0          1.0        Uiso   0.017(5)      2
CU
CU2     0.0          0.5          0.5          1.0        Uiso   0.0257(16)    6
GA
GA3     0.25         0.25         0.25         0.5        Uiso   0.0160(7)     8
NB
NB4     0.25         0.25         0.25         0.5        Uiso   0.0160(7)     8
O
O5      0.0          0.1697(11)   0.3046(11)   1.0        Uiso  -0.0059(17)   24