data_NiTe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   3.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiTe2Ir
_chemical_formula_sum   'Ni1 Te2 Ir1'
_cell_volume   74.12
_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  0.0  1.0
  Te  Te2  1  0.68  0.7  0.63  1.0
  Te  Te3  1  0.68  0.3  0.63  1.0
  Ir  Ir0  1  0.35  0.0  0.0  1.0

data_NiTe2Ir
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.26
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NiTe2Ir
_chemical_formula_sum   'Ni1 Te2 Ir1'
_cell_volume   74.12
_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  0.0  1.0
  Te  Te1  2  0.63  0.3  0.68  1.0
  Ir  Ir2  1  0.0  0.0  0.35  1.0

Ni Te Te Ir
Ni Te Te Ir 0 3 o o o 1 2 o o o 
IrNiTe2 crystallizes in the monoclinic Pm space group. Ir(1) is bonded in a distorted single-bond geometry to one Ni(1) and four equivalent Te(1) atoms. The Ir(1)-Ni(1) bond length is 1.68 Å. There are two shorter (2.44 Å) and two longer (2.95 Å) Ir(1)-Te(1) bond lengths. Ni(1) is bonded in a 1-coordinate geometry to one Ir(1) and four equivalent Te(1) atoms. There are two shorter (2.44 Å) and two longer (2.95 Å) Ni(1)-Te(1) bond lengths. Te(1) is bonded in a 5-coordinate geometry to two equivalent Ir(1), two equivalent Ni(1), and one Te(1) atom. The Te(1)-Te(1) bond length is 1.88 Å.