data_NbTlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   139.31
_cell_angle_beta   125.95
_cell_angle_gamma   69.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlSi2
_chemical_formula_sum   'Nb1 Tl1 Si2'
_cell_volume   71.59
_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  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.24  1.0
  Si  Si1  1  0.0  0.35  0.21  1.0
  Si  Si2  1  0.8  0.0  0.03  1.0

data_NbTlSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   4.7
_cell_length_c   5.17
_cell_angle_alpha   117.03
_cell_angle_beta   110.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlSi2
_chemical_formula_sum   'Nb1 Tl1 Si2'
_cell_volume   71.59
_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  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.76  0.76  0.76  1.0
  Si  Si2  1  0.76  0.97  0.76  1.0
  Si  Si3  1  0.79  0.14  0.14  1.0

Nb Tl Si Si