data_[Ta1Tl2Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.3057]
_cell_length_b [5.0414]
_cell_length_c [5.4646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [TaTl2Se]
_chemical_formula_sum '[Ta1 Tl2 Se1]'
_cell_volume [91.0714]
_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
[
  Ta  Ta0  1  0.0000  0.5000  0.5000  1
  Tl  Tl1  1  0.0000  0.0000  0.0000  1
  Tl  Tl2  1  0.5000  0.5000  0.0000  1
  Se  Se3  1  0.5000  0.0000  0.5000  1
]