The material described by CaCuGe crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to three equivalent Cu(1), three equivalent Cu(3), three equivalent Ge(1), and three equivalent Ge(3) atoms. In the second Ca site, Ca(2) is bonded in a 12-coordinate geometry to one Cu(1), two equivalent Cu(3), three equivalent Cu(2), one Ge(1), two equivalent Ge(3), and three equivalent Ge(2) atoms. In the third Ca site, Ca(3) is bonded in a 12-coordinate geometry to one Cu(3), two equivalent Cu(1), three equivalent Cu(2), one Ge(3), two equivalent Ge(1), and three equivalent Ge(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 10-coordinate geometry to one Ca(2), two equivalent Ca(3), three equivalent Ca(1), one Cu(2), one Ge(1), and two equivalent Ge(3) atoms. In the second Cu site, Cu(2) is bonded in a 10-coordinate geometry to three equivalent Ca(2), three equivalent Ca(3), one Cu(1), and three equivalent Ge(2) atoms. In the third Cu site, Cu(3) is bonded in a 10-coordinate geometry to one Ca(3), two equivalent Ca(2), three equivalent Ca(1), one Ge(3), and three equivalent Ge(1) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(3) is bonded in a 10-coordinate geometry to one Ca(3), two equivalent Ca(2), three equivalent Ca(1), one Cu(3), two equivalent Cu(1), and one Ge(2) atom. In the second Ge site, Ge(1) is bonded in a 10-coordinate geometry to one Ca(2), two equivalent Ca(3), three equivalent Ca(1), one Cu(1), and three equivalent Cu(3) atoms. In the third Ge site, Ge(2) is bonded in a 10-coordinate geometry to three equivalent Ca(2), three equivalent Ca(3), three equivalent Cu(2), and one Ge(3) atom. is represented by the CIF file [CIF]
data_CaCuGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.338
_cell_length_b   7.422
_cell_length_c   21.267
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   684.759
_cell_formula_units_Z   12
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  0.250  0.714  0.002  1.0
  Ca  Ca1  1  0.750  0.286  0.998  1.0
  Ca  Ca2  1  0.750  0.214  0.498  1.0
  Ca  Ca3  1  0.250  0.786  0.502  1.0
  Ca  Ca4  1  0.250  0.793  0.166  1.0
  Ca  Ca5  1  0.750  0.207  0.834  1.0
  Ca  Ca6  1  0.750  0.293  0.334  1.0
  Ca  Ca7  1  0.250  0.707  0.666  1.0
  Ca  Ca8  1  0.250  0.705  0.333  1.0
  Ca  Ca9  1  0.750  0.295  0.667  1.0
  Ca  Ca10  1  0.750  0.205  0.167  1.0
  Ca  Ca11  1  0.250  0.795  0.833  1.0
  Cu  Cu12  1  0.250  0.416  0.098  1.0
  Cu  Cu13  1  0.750  0.584  0.902  1.0
  Cu  Cu14  1  0.750  0.916  0.402  1.0
  Cu  Cu15  1  0.250  0.084  0.598  1.0
  Cu  Cu16  1  0.250  0.411  0.235  1.0
  Cu  Cu17  1  0.750  0.589  0.765  1.0
  Cu  Cu18  1  0.750  0.911  0.265  1.0
  Cu  Cu19  1  0.250  0.089  0.735  1.0
  Cu  Cu20  1  0.250  0.419  0.437  1.0
  Cu  Cu21  1  0.750  0.581  0.563  1.0
  Cu  Cu22  1  0.750  0.919  0.063  1.0
  Cu  Cu23  1  0.250  0.081  0.937  1.0
  Ge  Ge24  1  0.250  0.092  0.069  1.0
  Ge  Ge25  1  0.750  0.908  0.931  1.0
  Ge  Ge26  1  0.750  0.592  0.431  1.0
  Ge  Ge27  1  0.250  0.408  0.569  1.0
  Ge  Ge28  1  0.250  0.081  0.270  1.0
  Ge  Ge29  1  0.750  0.919  0.730  1.0
  Ge  Ge30  1  0.750  0.581  0.230  1.0
  Ge  Ge31  1  0.250  0.419  0.770  1.0
  Ge  Ge32  1  0.250  0.085  0.398  1.0
  Ge  Ge33  1  0.750  0.915  0.602  1.0
  Ge  Ge34  1  0.750  0.585  0.102  1.0
  Ge  Ge35  1  0.250  0.415  0.898  1.0
[/CIF]
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The material described by CaCuGe crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to three equivalent Cu(1), three equivalent Cu(3), three equivalent Ge(1), and three equivalent Ge(3) atoms. In the second Ca site, Ca(2) is bonded in a 12-coordinate geometry to one Cu(1), two equivalent Cu(3), three equivalent Cu(2), one Ge(1), two equivalent Ge(3), and three equivalent Ge(2) atoms. In the third Ca site, Ca(3) is bonded in a 12-coordinate geometry to one Cu(3), two equivalent Cu(1), three equivalent Cu(2), one Ge(3), two equivalent Ge(1), and three equivalent Ge(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 10-coordinate geometry to one Ca(2), two equivalent Ca(3), three equivalent Ca(1), one Cu(2), one Ge(1), and two equivalent Ge(3) atoms. In the second Cu site, Cu(2) is bonded in a 10-coordinate geometry to three equivalent Ca(2), three equivalent Ca(3), one Cu(1), and three equivalent Ge(2) atoms. In the third Cu site, Cu(3) is bonded in a 10-coordinate geometry to one Ca(3), two equivalent Ca(2), three equivalent Ca(1), one Ge(3), and three equivalent Ge(1) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(3) is bonded in a 10-coordinate geometry to one Ca(3), two equivalent Ca(2), three equivalent Ca(1), one Cu(3), two equivalent Cu(1), and one Ge(2) atom. In the second Ge site, Ge(1) is bonded in a 10-coordinate geometry to one Ca(2), two equivalent Ca(3), three equivalent Ca(1), one Cu(1), and three equivalent Cu(3) atoms. In the third Ge site, Ge(2) is bonded in a 10-coordinate geometry to three equivalent Ca(2), three equivalent Ca(3), three equivalent Cu(2), and one Ge(3) atom. is represented by the CIF file [CIF]
data_CaCuGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.338
_cell_length_b   7.422
_cell_length_c   21.267
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   684.759
_cell_formula_units_Z   12
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  0.250  0.714  0.002  1.0
  Ca  Ca1  1  0.750  0.286  0.998  1.0
  Ca  Ca2  1  0.750  0.214  0.498  1.0
  Ca  Ca3  1  0.250  0.786  0.502  1.0
  Ca  Ca4  1  0.250  0.793  0.166  1.0
  Ca  Ca5  1  0.750  0.207  0.834  1.0
  Ca  Ca6  1  0.750  0.293  0.334  1.0
  Ca  Ca7  1  0.250  0.707  0.666  1.0
  Ca  Ca8  1  0.250  0.705  0.333  1.0
  Ca  Ca9  1  0.750  0.295  0.667  1.0
  Ca  Ca10  1  0.750  0.205  0.167  1.0
  Ca  Ca11  1  0.250  0.795  0.833  1.0
  Cu  Cu12  1  0.250  0.416  0.098  1.0
  Cu  Cu13  1  0.750  0.584  0.902  1.0
  Cu  Cu14  1  0.750  0.916  0.402  1.0
  Cu  Cu15  1  0.250  0.084  0.598  1.0
  Cu  Cu16  1  0.250  0.411  0.235  1.0
  Cu  Cu17  1  0.750  0.589  0.765  1.0
  Cu  Cu18  1  0.750  0.911  0.265  1.0
  Cu  Cu19  1  0.250  0.089  0.735  1.0
  Cu  Cu20  1  0.250  0.419  0.437  1.0
  Cu  Cu21  1  0.750  0.581  0.563  1.0
  Cu  Cu22  1  0.750  0.919  0.063  1.0
  Cu  Cu23  1  0.250  0.081  0.937  1.0
  Ge  Ge24  1  0.250  0.092  0.069  1.0
  Ge  Ge25  1  0.750  0.908  0.931  1.0
  Ge  Ge26  1  0.750  0.592  0.431  1.0
  Ge  Ge27  1  0.250  0.408  0.569  1.0
  Ge  Ge28  1  0.250  0.081  0.270  1.0
  Ge  Ge29  1  0.750  0.919  0.730  1.0
  Ge  Ge30  1  0.750  0.581  0.230  1.0
  Ge  Ge31  1  0.250  0.419  0.770  1.0
  Ge  Ge32  1  0.250  0.085  0.398  1.0
  Ge  Ge33  1  0.750  0.915  0.602  1.0
  Ge  Ge34  1  0.750  0.585  0.102  1.0
  Ge  Ge35  1  0.250  0.415  0.898  1.0
[/CIF]
.