data_[Sc12Ge4Pt2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ge  2.0100  1.2500  0.7700
  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 [17.1579]
_cell_length_b [3.8561]
_cell_length_c [7.8819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6Ge2PtSe3]
_chemical_formula_sum '[Sc12 Ge4 Pt2 Se6]'
_cell_volume [502.6769]
_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
[
  Sc  Sc0  4  0.0015  0.0000  0.2439  1.0
  Sc  Sc1  4  0.1656  0.5000  0.0891  1.0
  Sc  Sc2  4  0.1695  0.5000  0.5753  1.0
  Ge  Ge3  4  0.1654  0.0000  0.3305  1.0
  Pt  Pt4  2  0.0000  0.5000  0.0000  1.0
  Se  Se5  4  0.1678  0.0000  0.8314  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]