data_[Nb2Tl1P1Se1]
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
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7607]
_cell_length_b [4.7607]
_cell_length_c [4.8765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Nb2TlPSe]
_chemical_formula_sum '[Nb2 Tl1 P1 Se1]'
_cell_volume [110.5227]
_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  2  0.0000  0.5000  0.0000  1
  Tl  Tl1  1  0.5000  0.5000  0.5000  1
  P  P2  1  0.0000  0.0000  0.0000  1
  Se  Se3  1  0.0000  0.0000  0.5000  1
]