data_TaNiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNiTe2
_chemical_formula_sum   'Ta1 Ni1 Te2'
_cell_volume   80.52
_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
  Ta  Ta1  1  0.0  0.0  0.04  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.87  0.0  0.21  1.0
  Te  Te3  1  0.87  0.0  0.88  1.0

data_TaNiTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNiTe2
_chemical_formula_sum   'Ta1 Ni1 Te2'
_cell_volume   80.52
_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
  Ta  Ta0  1  0.0  0.0  0.04  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.87  0.0  0.21  1.0
  Te  Te3  1  0.87  0.0  0.88  1.0

Ta Ni Te Te
Ta Ni Te Te 0 1 o o o 0 2 - o o 1 3 - o - 