data_[Sc2Pb4Br2]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.4712]
_cell_length_b [4.5233]
_cell_length_c [16.3690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [ScPb2Br]
_chemical_formula_sum '[Sc2 Pb4 Br2]'
_cell_volume [257.0149]
_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  0.0000  0.0000  0.5374  1
  Pb  Pb1  2  0.0000  0.0000  0.9658  1
  Pb  Pb2  2  0.0000  0.5000  0.8353  1
  Br  Br3  2  0.0000  0.5000  0.1616  1
]