data_[Tl4Se4]
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 [C2/m]
_cell_length_a [6.6439]
_cell_length_b [6.5039]
_cell_length_c [6.1625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlSe]
_chemical_formula_sum '[Tl4 Se4]'
_cell_volume [261.7201]
_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
[
  Tl  Tl0  4  0.1967  0.0000  0.7824  1.0
  Se  Se1  4  0.1344  0.5000  0.6655  1.0
]