The material described by Ba(GeAs)2 crystallizes in the tetragonal P4_2mc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted body-centered cubic geometry to eight equivalent As(1) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to eight equivalent As(1) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 4-coordinate geometry to one Ge(1), one Ge(2), and two equivalent As(1) atoms. In the second Ge site, Ge(2) is bonded in a 4-coordinate geometry to one Ge(1), one Ge(2), and two equivalent As(1) atoms. As(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Ge(1), and one Ge(2) atom. is represented by the CIF card [CIF]
data_Ba(GeAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.875
_cell_length_b   7.875
_cell_length_c   8.727
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   541.274
_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
  Ba  Ba0  1  0.000  0.500  0.524  1.0
  Ba  Ba1  1  0.500  0.000  0.024  1.0
  Ba  Ba2  1  0.000  0.000  0.499  1.0
  Ba  Ba3  1  0.000  0.000  0.999  1.0
  Ge  Ge4  1  0.163  0.500  0.108  1.0
  Ge  Ge5  1  0.500  0.837  0.608  1.0
  Ge  Ge6  1  0.837  0.500  0.108  1.0
  Ge  Ge7  1  0.500  0.163  0.608  1.0
  Ge  Ge8  1  0.335  0.500  0.867  1.0
  Ge  Ge9  1  0.500  0.335  0.367  1.0
  Ge  Ge10  1  0.500  0.665  0.367  1.0
  Ge  Ge11  1  0.665  0.500  0.867  1.0
  As  As12  1  0.768  0.248  0.255  1.0
  As  As13  1  0.232  0.752  0.255  1.0
  As  As14  1  0.248  0.232  0.755  1.0
  As  As15  1  0.752  0.768  0.755  1.0
  As  As16  1  0.232  0.248  0.255  1.0
  As  As17  1  0.752  0.232  0.755  1.0
  As  As18  1  0.248  0.768  0.755  1.0
  As  As19  1  0.768  0.752  0.255  1.0
[/CIF]
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The material described by Ba(GeAs)2 crystallizes in the tetragonal P4_2mc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted body-centered cubic geometry to eight equivalent As(1) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to eight equivalent As(1) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 4-coordinate geometry to one Ge(1), one Ge(2), and two equivalent As(1) atoms. In the second Ge site, Ge(2) is bonded in a 4-coordinate geometry to one Ge(1), one Ge(2), and two equivalent As(1) atoms. As(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Ge(1), and one Ge(2) atom. is represented by the CIF card [CIF]
data_Ba(GeAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.875
_cell_length_b   7.875
_cell_length_c   8.727
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   541.274
_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
  Ba  Ba0  1  0.000  0.500  0.524  1.0
  Ba  Ba1  1  0.500  0.000  0.024  1.0
  Ba  Ba2  1  0.000  0.000  0.499  1.0
  Ba  Ba3  1  0.000  0.000  0.999  1.0
  Ge  Ge4  1  0.163  0.500  0.108  1.0
  Ge  Ge5  1  0.500  0.837  0.608  1.0
  Ge  Ge6  1  0.837  0.500  0.108  1.0
  Ge  Ge7  1  0.500  0.163  0.608  1.0
  Ge  Ge8  1  0.335  0.500  0.867  1.0
  Ge  Ge9  1  0.500  0.335  0.367  1.0
  Ge  Ge10  1  0.500  0.665  0.367  1.0
  Ge  Ge11  1  0.665  0.500  0.867  1.0
  As  As12  1  0.768  0.248  0.255  1.0
  As  As13  1  0.232  0.752  0.255  1.0
  As  As14  1  0.248  0.232  0.755  1.0
  As  As15  1  0.752  0.768  0.755  1.0
  As  As16  1  0.232  0.248  0.255  1.0
  As  As17  1  0.752  0.232  0.755  1.0
  As  As18  1  0.248  0.768  0.755  1.0
  As  As19  1  0.768  0.752  0.255  1.0
[/CIF]
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