data_CrNiGe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNiGe4
_chemical_formula_sum   'Cr1 Ni1 Ge4'
_cell_volume   99.98
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.53  0.53  0.53  1.0
  Ge  Ge1  1  0.6  0.6  0.76  1.0
  Ge  Ge2  1  0.6  0.76  0.6  1.0
  Ge  Ge3  1  0.76  0.6  0.6  1.0
  Ge  Ge4  1  0.76  0.76  0.76  1.0

data_CrNiGe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrNiGe4
_chemical_formula_sum   'Cr3 Ni3 Ge12'
_cell_volume   299.93
_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
  Cr  Cr0  3  0.0  0.0  0.0  1.0
  Ni  Ni1  3  0.0  0.0  0.47  1.0
  Ge  Ge2  9  0.05  0.11  0.34  1.0
  Ge  Ge3  3  0.0  0.0  0.24  1.0

Cr Ni Ge Ge Ge Ge
CrNiGe4 crystallizes in the trigonal R3m space group. Cr(1) is bonded to one Ge(2) and six equivalent Ge(1) atoms to form distorted corner-sharing CrGe7 hexagonal pyramids. The Cr(1)-Ge(2) bond length is 3.00 Å. All Cr(1)-Ge(1) bond lengths are 2.80 Å. Ni(1) is bonded in a 3-coordinate geometry to three equivalent Ge(1) atoms. All Ni(1)-Ge(1) bond lengths are 1.74 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(2) is bonded in a 4-coordinate geometry to one Cr(1) and three equivalent Ge(1) atoms. All Ge(2)-Ge(1) bond lengths are 1.46 Å. In the second Ge site, Ge(1) is bonded in a 2-coordinate geometry to two equivalent Cr(1), one Ni(1), one Ge(2), and two equivalent Ge(1) atoms. Both Ge(1)-Ge(1) bond lengths are 0.84 Å.