The compound described by CaNb2Ga2(CuO4)3 crystallizes in the cubic Pn-3 space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share faces with four equivalent Nb(1)O6 octahedra and faces with four equivalent Ga(1)O6 octahedra. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Ga(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Ga(1) is bonded to six equivalent O(1) atoms to form GaO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Nb(1), one Cu(1), and one Ga(1) atom. is represented by the CIF file [CIF]
data_CaNb2Ga2(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.563
_cell_length_b   7.563
_cell_length_c   7.563
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   432.583
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.500  0.500  1.0
  Nb  Nb2  1  0.250  0.750  0.250  1.0
  Nb  Nb3  1  0.750  0.750  0.750  1.0
  Nb  Nb4  1  0.250  0.250  0.750  1.0
  Nb  Nb5  1  0.750  0.250  0.250  1.0
  Ga  Ga6  1  0.750  0.750  0.250  1.0
  Ga  Ga7  1  0.250  0.750  0.750  1.0
  Ga  Ga8  1  0.750  0.250  0.750  1.0
  Ga  Ga9  1  0.250  0.250  0.250  1.0
  Cu  Cu10  1  0.500  0.000  0.000  1.0
  Cu  Cu11  1  0.000  0.000  0.500  1.0
  Cu  Cu12  1  0.500  0.500  0.000  1.0
  Cu  Cu13  1  0.000  0.500  0.500  1.0
  Cu  Cu14  1  0.000  0.500  0.000  1.0
  Cu  Cu15  1  0.500  0.000  0.500  1.0
  O  O16  1  0.696  0.999  0.175  1.0
  O  O17  1  0.325  0.804  0.501  1.0
  O  O18  1  0.675  0.804  0.499  1.0
  O  O19  1  0.999  0.825  0.304  1.0
  O  O20  1  0.696  0.001  0.825  1.0
  O  O21  1  0.499  0.675  0.804  1.0
  O  O22  1  0.001  0.825  0.696  1.0
  O  O23  1  0.804  0.499  0.675  1.0
  O  O24  1  0.501  0.675  0.196  1.0
  O  O25  1  0.825  0.696  0.001  1.0
  O  O26  1  0.196  0.501  0.675  1.0
  O  O27  1  0.175  0.696  0.999  1.0
  O  O28  1  0.825  0.304  0.999  1.0
  O  O29  1  0.804  0.501  0.325  1.0
  O  O30  1  0.175  0.304  0.001  1.0
  O  O31  1  0.501  0.325  0.804  1.0
  O  O32  1  0.196  0.499  0.325  1.0
  O  O33  1  0.001  0.175  0.304  1.0
  O  O34  1  0.499  0.325  0.196  1.0
  O  O35  1  0.304  0.001  0.175  1.0
  O  O36  1  0.999  0.175  0.696  1.0
  O  O37  1  0.325  0.196  0.499  1.0
  O  O38  1  0.675  0.196  0.501  1.0
  O  O39  1  0.304  0.999  0.825  1.0
[/CIF]
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The compound described by CaNb2Ga2(CuO4)3 crystallizes in the cubic Pn-3 space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share faces with four equivalent Nb(1)O6 octahedra and faces with four equivalent Ga(1)O6 octahedra. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Ga(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Ga(1) is bonded to six equivalent O(1) atoms to form GaO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Nb(1), one Cu(1), and one Ga(1) atom. is represented by the CIF file [CIF]
data_CaNb2Ga2(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.563
_cell_length_b   7.563
_cell_length_c   7.563
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   432.583
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.500  0.500  1.0
  Nb  Nb2  1  0.250  0.750  0.250  1.0
  Nb  Nb3  1  0.750  0.750  0.750  1.0
  Nb  Nb4  1  0.250  0.250  0.750  1.0
  Nb  Nb5  1  0.750  0.250  0.250  1.0
  Ga  Ga6  1  0.750  0.750  0.250  1.0
  Ga  Ga7  1  0.250  0.750  0.750  1.0
  Ga  Ga8  1  0.750  0.250  0.750  1.0
  Ga  Ga9  1  0.250  0.250  0.250  1.0
  Cu  Cu10  1  0.500  0.000  0.000  1.0
  Cu  Cu11  1  0.000  0.000  0.500  1.0
  Cu  Cu12  1  0.500  0.500  0.000  1.0
  Cu  Cu13  1  0.000  0.500  0.500  1.0
  Cu  Cu14  1  0.000  0.500  0.000  1.0
  Cu  Cu15  1  0.500  0.000  0.500  1.0
  O  O16  1  0.696  0.999  0.175  1.0
  O  O17  1  0.325  0.804  0.501  1.0
  O  O18  1  0.675  0.804  0.499  1.0
  O  O19  1  0.999  0.825  0.304  1.0
  O  O20  1  0.696  0.001  0.825  1.0
  O  O21  1  0.499  0.675  0.804  1.0
  O  O22  1  0.001  0.825  0.696  1.0
  O  O23  1  0.804  0.499  0.675  1.0
  O  O24  1  0.501  0.675  0.196  1.0
  O  O25  1  0.825  0.696  0.001  1.0
  O  O26  1  0.196  0.501  0.675  1.0
  O  O27  1  0.175  0.696  0.999  1.0
  O  O28  1  0.825  0.304  0.999  1.0
  O  O29  1  0.804  0.501  0.325  1.0
  O  O30  1  0.175  0.304  0.001  1.0
  O  O31  1  0.501  0.325  0.804  1.0
  O  O32  1  0.196  0.499  0.325  1.0
  O  O33  1  0.001  0.175  0.304  1.0
  O  O34  1  0.499  0.325  0.196  1.0
  O  O35  1  0.304  0.001  0.175  1.0
  O  O36  1  0.999  0.175  0.696  1.0
  O  O37  1  0.325  0.196  0.499  1.0
  O  O38  1  0.675  0.196  0.501  1.0
  O  O39  1  0.304  0.999  0.825  1.0
[/CIF]
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