data_[Pa6Tl6Pt2Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Tl  1.6200  1.9000  1.3325
  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 [13.6009]
_cell_length_b [8.3830]
_cell_length_c [9.0554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2067]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pa3Tl3PtSe8]
_chemical_formula_sum '[Pa6 Tl6 Pt2 Se16]'
_cell_volume [909.8646]
_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
[
  Pa  Pa0  4  0.2500  0.2500  0.5000  1
  Pa  Pa1  2  0.0000  0.5000  0.5000  1
  Tl  Tl2  4  0.2500  0.2500  0.0000  1
  Tl  Tl3  2  0.0000  0.0000  0.0000  1
  Pt  Pt4  2  0.0000  0.0000  0.5000  1
  Se  Se5  8  0.0197  0.2666  0.2889  1
  Se  Se6  4  0.2106  0.0000  0.6849  1
  Se  Se7  4  0.2383  0.5000  0.7102  1
]