data_NbTl2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   144.13
_cell_angle_beta   131.24
_cell_angle_gamma   62.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2As
_chemical_formula_sum   'Nb1 Tl2 As1'
_cell_volume   87.66
_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  Nb1  1  0.0  0.0  0.02  1.0
  Tl  Tl2  1  0.8  0.0  0.48  1.0
  Tl  Tl3  1  0.0  0.42  0.54  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_NbTl2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.84
_cell_length_c   5.86
_cell_angle_alpha   114.38
_cell_angle_beta   107.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2As
_chemical_formula_sum   'Nb1 Tl2 As1'
_cell_volume   87.66
_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  0.02  0.02  1.0
  Tl  Tl1  1  0.0  0.48  0.68  1.0
  Tl  Tl2  1  0.58  0.12  0.12  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Nb Tl Tl As