data_[Y4Tl8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  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 [7.3006]
_cell_length_b [12.6661]
_cell_length_c [8.0401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [YTl2Se3]
_chemical_formula_sum '[Y4 Tl8 Se12]'
_cell_volume [708.9720]
_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
[
  Y  Y0  4  0.0000  0.3334  0.0000  1
  Tl  Tl1  4  0.0000  0.1697  0.5000  1
  Tl  Tl2  2  0.0000  0.0000  0.0000  1
  Tl  Tl3  2  0.0000  0.5000  0.5000  1
  Se  Se4  8  0.2385  0.8305  0.2088  1
  Se  Se5  4  0.2311  0.5000  0.2109  1
]