data_[Tl6Cd2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.0299]
_cell_length_b [7.7748]
_cell_length_c [7.2420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl3CdSe4]
_chemical_formula_sum '[Tl6 Cd2 Se8]'
_cell_volume [564.7343]
_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  0.2467  0.6779  0.0135  1.0
  Tl  Tl1  2  0.0000  0.8229  0.5226  1.0
  Cd  Cd2  2  0.0000  0.1880  0.0024  1.0
  Se  Se3  4  0.2197  0.3393  0.1297  1.0
  Se  Se4  2  0.0000  0.2207  0.6306  1.0
  Se  Se5  2  0.0000  0.8421  0.0732  1.0
]