data_TlNiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   5.5
_cell_angle_alpha   113.55
_cell_angle_beta   113.55
_cell_angle_gamma   35.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiTe2
_chemical_formula_sum   'Tl1 Ni1 Te2'
_cell_volume   113.0
_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  Tl3  1  0.44  0.0  0.92  1.0
  Ni  Ni0  1  0.3  0.0  0.86  1.0
  Te  Te1  1  0.19  0.0  0.22  1.0
  Te  Te2  1  0.45  0.0  0.49  1.0

data_TlNiTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   5.5
_cell_length_c   6.25
_cell_angle_alpha   113.55
_cell_angle_beta   107.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiTe2
_chemical_formula_sum   'Tl1 Ni1 Te2'
_cell_volume   113.0
_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  0.0  0.92  0.44  1.0
  Ni  Ni1  1  0.0  0.86  0.3  1.0
  Te  Te2  1  0.0  0.22  0.19  1.0
  Te  Te3  1  0.0  0.49  0.45  1.0

Tl Ni Te Te