The structure described by CaGe3 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to four equivalent Ge(1) and eight equivalent Ge(2) atoms. In the second Ca site, Ca(2) is bonded in a 12-coordinate geometry to four equivalent Ge(1) and eight equivalent Ge(2) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ge(1), and four equivalent Ge(2) atoms. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ge(1), and three equivalent Ge(2) atoms. is represented by the CIF card [CIF]
data_CaGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.919
_cell_length_b   7.919
_cell_length_c   7.919
_cell_angle_alpha   121.631
_cell_angle_beta   121.631
_cell_angle_gamma   87.197
_symmetry_Int_Tables_number   1
_cell_volume   342.049
_cell_formula_units_Z   4
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  0.834  0.834  0.000  1.0
  Ca  Ca1  1  0.166  0.166  0.000  1.0
  Ca  Ca2  1  0.250  0.750  0.500  1.0
  Ca  Ca3  1  0.750  0.250  0.500  1.0
  Ge  Ge4  1  0.331  0.000  0.331  1.0
  Ge  Ge5  1  0.669  0.000  0.669  1.0
  Ge  Ge6  1  0.000  0.669  0.669  1.0
  Ge  Ge7  1  0.000  0.331  0.331  1.0
  Ge  Ge8  1  0.200  0.200  0.635  1.0
  Ge  Ge9  1  0.566  0.566  0.365  1.0
  Ge  Ge10  1  0.200  0.566  0.000  1.0
  Ge  Ge11  1  0.566  0.200  0.000  1.0
  Ge  Ge12  1  0.800  0.800  0.365  1.0
  Ge  Ge13  1  0.434  0.434  0.635  1.0
  Ge  Ge14  1  0.800  0.434  0.000  1.0
  Ge  Ge15  1  0.434  0.800  0.000  1.0
[/CIF]
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The structure described by CaGe3 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to four equivalent Ge(1) and eight equivalent Ge(2) atoms. In the second Ca site, Ca(2) is bonded in a 12-coordinate geometry to four equivalent Ge(1) and eight equivalent Ge(2) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ge(1), and four equivalent Ge(2) atoms. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ge(1), and three equivalent Ge(2) atoms. is represented by the CIF card [CIF]
data_CaGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.919
_cell_length_b   7.919
_cell_length_c   7.919
_cell_angle_alpha   121.631
_cell_angle_beta   121.631
_cell_angle_gamma   87.197
_symmetry_Int_Tables_number   1
_cell_volume   342.049
_cell_formula_units_Z   4
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  0.834  0.834  0.000  1.0
  Ca  Ca1  1  0.166  0.166  0.000  1.0
  Ca  Ca2  1  0.250  0.750  0.500  1.0
  Ca  Ca3  1  0.750  0.250  0.500  1.0
  Ge  Ge4  1  0.331  0.000  0.331  1.0
  Ge  Ge5  1  0.669  0.000  0.669  1.0
  Ge  Ge6  1  0.000  0.669  0.669  1.0
  Ge  Ge7  1  0.000  0.331  0.331  1.0
  Ge  Ge8  1  0.200  0.200  0.635  1.0
  Ge  Ge9  1  0.566  0.566  0.365  1.0
  Ge  Ge10  1  0.200  0.566  0.000  1.0
  Ge  Ge11  1  0.566  0.200  0.000  1.0
  Ge  Ge12  1  0.800  0.800  0.365  1.0
  Ge  Ge13  1  0.434  0.434  0.635  1.0
  Ge  Ge14  1  0.800  0.434  0.000  1.0
  Ge  Ge15  1  0.434  0.800  0.000  1.0
[/CIF]
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