data_[Nb1Tl2As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.4337]
_cell_length_b [5.5581]
_cell_length_c [20.8121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [NbTl2As3]
_chemical_formula_sum '[Nb1 Tl2 As3]'
_cell_volume [397.1935]
_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  0.0000  0.5000  0.4577  1
  Tl  Tl1  1  0.0000  0.0000  0.5234  1
  Tl  Tl2  1  0.0000  0.5000  0.6735  1
  As  As3  2  0.5000  0.2250  0.3943  1
  As  As4  1  0.5000  0.5000  0.5568  1
]