data_NbTl2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   5.52
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   93.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Se
_chemical_formula_sum   'Nb1 Tl2 Se1'
_cell_volume   98.52
_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
  Nb  Nb0  1  0.86  0.0  0.54  1.0
  Tl  Tl2  1  0.81  0.76  0.79  1.0
  Tl  Tl3  1  0.41  0.76  0.3  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_NbTl2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   5.1
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Se
_chemical_formula_sum   'Nb1 Tl2 Se1'
_cell_volume   98.52
_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
  Nb  Nb0  1  0.14  0.46  0.0  1.0
  Tl  Tl1  1  0.19  0.21  0.24  1.0
  Tl  Tl2  1  0.59  0.7  0.24  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Nb Tl Tl Se