data_Tl2NiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   144.84
_cell_angle_beta   120.07
_cell_angle_gamma   71.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2NiTe
_chemical_formula_sum   'Tl2 Ni1 Te1'
_cell_volume   104.63
_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
  Tl  Tl2  1  0.0  0.0  0.01  1.0
  Tl  Tl3  1  0.0  0.99  0.95  1.0
  Ni  Ni0  1  0.0  0.0  0.69  1.0
  Te  Te1  1  0.81  0.0  0.05  1.0

data_Tl2NiTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   5.97
_cell_length_c   5.98
_cell_angle_alpha   119.96
_cell_angle_beta   107.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2NiTe
_chemical_formula_sum   'Tl2 Ni1 Te1'
_cell_volume   104.63
_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
  Tl  Tl0  1  0.05  0.03  0.03  1.0
  Tl  Tl1  1  0.99  0.99  0.99  1.0
  Ni  Ni2  1  0.31  0.31  0.31  1.0
  Te  Te3  1  0.76  0.95  0.76  1.0

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