data_[Sc12Si4Pb2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Si  1.9000  1.1000  0.5400
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2804]
_cell_length_b [3.8830]
_cell_length_c [8.0161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6Si2PbSe3]
_chemical_formula_sum '[Sc12 Si4 Pb2 Se6]'
_cell_volume [521.5236]
_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  0.0051  0.0000  0.2690  1.0
  Sc  Sc1  4  0.1724  0.5000  0.5743  1.0
  Sc  Sc2  4  0.1739  0.5000  0.1013  1.0
  Si  Si3  4  0.1667  0.0000  0.3339  1.0
  Pb  Pb4  2  0.0000  0.5000  0.0000  1.0
  Se  Se5  4  0.1647  0.0000  0.8313  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]