data_[Tl4Se6]
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 [Pma2]
_cell_length_a [12.5867]
_cell_length_b [20.4661]
_cell_length_c [3.9598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [28]
_chemical_formula_structural [Tl2Se3]
_chemical_formula_sum '[Tl4 Se6]'
_cell_volume [1020.0411]
_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  4  0.0882  0.3665  0.0700  1
  Se  Se1  4  0.0786  0.5843  0.5821  1
  Se  Se2  2  0.0000  0.5000  0.2305  1
]