data_[Tl12Se14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [12.1712]
_cell_length_b [12.1712]
_cell_length_c [19.9976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Tl6Se7]
_chemical_formula_sum '[Tl12 Se14]'
_cell_volume [2962.4201]
_cell_formula_units_Z [2]
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
[
  Tl  Tl0  8  0.1441  0.1474  0.4824  1
  Tl  Tl1  2  0.0000  0.0000  0.6374  1
  Tl  Tl2  2  0.0000  0.5000  0.4953  1
  Se  Se3  8  0.0029  0.7514  0.5631  1
  Se  Se4  4  0.2453  0.2547  0.3875  1
  Se  Se5  2  0.0000  0.0000  0.4102  1
]