data_[Sc2Pb2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.9440]
_cell_length_b [3.8320]
_cell_length_c [8.3328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScPbI]
_chemical_formula_sum '[Sc2 Pb2 I2]'
_cell_volume [217.5067]
_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  2  0.4882  0.7500  0.2865  1
  Pb  Pb1  2  0.3139  0.7500  0.9295  1
  I  I2  2  0.2238  0.2500  0.4008  1
]