data_[Tl4Co4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Co  1.8800  1.3500  0.7683
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [21.6154]
_cell_length_b [3.9250]
_cell_length_c [10.3339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Tl2Co2Se3]
_chemical_formula_sum '[Tl4 Co4 Se6]'
_cell_volume [876.7345]
_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  0.3944  0.0000  0.0552  1
  Co  Co1  4  0.4428  0.0000  0.8202  1
  Se  Se2  4  0.3470  0.0000  0.7300  1
  Se  Se3  2  0.5000  0.0000  0.3040  1
]