data_BaCrGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCrGe2
_chemical_formula_sum   'Ba1 Cr1 Ge2'
_cell_volume   98.26
_cell_formula_units_Z   1
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  0.49  0.49  0.49  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.83  0.83  0.83  1.0
  Ge  Ge3  1  0.66  0.66  0.66  1.0

data_BaCrGe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCrGe2
_chemical_formula_sum   'Ba3 Cr3 Ge6'
_cell_volume   294.78
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.51  1.0
  Cr  Cr1  3  0.0  0.0  0.0  1.0
  Ge  Ge2  3  0.0  0.0  0.17  1.0
  Ge  Ge3  3  0.0  0.0  0.34  1.0

Ba Cr Ge Ge
Ba Cr Ge Ge 0 3 o o o 1 2 - - - 2 3 o o o 
BaCrGe2 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 1-coordinate geometry to one Ge(2) and three equivalent Ge(1) atoms. The Ba(1)-Ge(2) bond length is 2.14 Å. All Ba(1)-Ge(1) bond lengths are 2.99 Å. Cr(1) is bonded in a 1-coordinate geometry to one Ge(1) atom. The Cr(1)-Ge(1) bond length is 2.14 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to three equivalent Ba(1), one Cr(1), and one Ge(2) atom to form corner-sharing GeBa3CrGe trigonal bipyramids. The Ge(1)-Ge(2) bond length is 2.14 Å. In the second Ge site, Ge(2) is bonded in a distorted single-bond geometry to one Ba(1) and one Ge(1) atom.