data_[Ta4Tl4Se8]
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 [C2/c]
_cell_length_a [7.0268]
_cell_length_b [12.4298]
_cell_length_c [6.1257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TaTlSe2]
_chemical_formula_sum '[Ta4 Tl4 Se8]'
_cell_volume [474.0037]
_cell_formula_units_Z [4]
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  4  0.0000  0.0012  0.7500  1
  Tl  Tl1  4  0.0000  0.3734  0.2500  1
  Se  Se2  8  0.2084  0.1208  0.1128  1
]