data_TlNiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   3.53
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   96.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiSe2
_chemical_formula_sum   'Tl1 Ni1 Se2'
_cell_volume   98.57
_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  0.56  0.0  0.54  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.6  0.76  0.46  1.0
  Se  Se2  1  0.52  0.76  0.63  1.0

data_TlNiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   3.94
_cell_length_c   7.13
_cell_angle_alpha   96.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiSe2
_chemical_formula_sum   'Tl1 Ni1 Se2'
_cell_volume   98.57
_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  0.44  0.46  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.24  0.4  0.54  1.0
  Se  Se3  1  0.24  0.48  0.37  1.0

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