data_Tc2NiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.54
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   91.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2NiTe
_chemical_formula_sum   'Tc2 Ni1 Te1'
_cell_volume   62.06
_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
  Tc  Tc1  1  0.88  0.77  0.72  1.0
  Tc  Tc2  1  0.51  0.0  0.24  1.0
  Ni  Ni0  1  0.42  0.0  0.38  1.0
  Te  Te3  1  0.97  0.77  0.03  1.0

data_Tc2NiTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.54
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   91.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2NiTe
_chemical_formula_sum   'Tc2 Ni1 Te1'
_cell_volume   62.06
_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
  Tc  Tc0  1  0.51  0.0  0.24  1.0
  Tc  Tc1  1  0.88  0.77  0.72  1.0
  Ni  Ni2  1  0.42  0.0  0.38  1.0
  Te  Te3  1  0.97  0.77  0.03  1.0

Tc Tc Ni Te
Tc Tc Ni Te 0 3 o o + 1 2 o o o 1 3 o - o 1 3 - - o 