data_NiGeTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiGeTe2
_chemical_formula_sum   'Ni1 Ge1 Te2'
_cell_volume   91.91
_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
  Ni  Ni1  1  0.0  0.0  0.64  1.0
  Ge  Ge0  1  0.16  0.0  0.98  1.0
  Te  Te2  1  0.16  0.0  0.91  1.0
  Te  Te3  1  0.0  0.0  0.85  1.0

data_NiGeTe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NiGeTe2
_chemical_formula_sum   'Ni1 Ge1 Te2'
_cell_volume   91.94
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ni  Ni0  1  0.0  0.0  0.64  1.0
  Ge  Ge1  1  0.16  0.0  0.98  1.0
  Te  Te2  1  0.0  0.0  0.85  1.0
  Te  Te3  1  0.16  0.0  0.91  1.0

Ni Ge Te Te
Ni Ge Te Te 0 3 o o o 1 2 o o o 2 3 o o o 
NiGeTe2 crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of one NiGeTe2 cluster. Ni(1) is bonded in a single-bond geometry to one Te(2) atom. The Ni(1)-Te(2) bond length is 1.95 Å. Ge(1) is bonded in a single-bond geometry to one Te(1) atom. The Ge(1)-Te(1) bond length is 0.74 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted bent 150 degrees geometry to one Ge(1) and one Te(2) atom. The Te(1)-Te(2) bond length is 0.75 Å. In the second Te site, Te(2) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one Te(1) atom.