data_[Te4Pt8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Pt  2.2800  1.3500  0.8050
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3276]
_cell_length_b [3.8234]
_cell_length_c [13.2112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.5666]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TePt2Se3]
_chemical_formula_sum '[Te4 Pt8 Se12]'
_cell_volume [653.7136]
_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
[
  Te  Te0  4  0.1276  0.0000  0.7007  1
  Pt  Pt1  4  0.2411  0.0000  0.6163  1
  Pt  Pt2  4  0.2418  0.5000  0.8709  1
  Se  Se3  4  0.1467  0.5000  0.4581  1
  Se  Se4  4  0.1512  0.5000  0.9729  1
  Se  Se5  4  0.1633  0.0000  0.2256  1
]