data_[Pb4S4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6487]
_cell_length_b [4.6970]
_cell_length_c [8.4025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7043]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PbSBr]
_chemical_formula_sum '[Pb4 S4 Br4]'
_cell_volume [379.5194]
_cell_formula_units_Z [4]
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
[
  Pb  Pb0  4  0.1782  0.0000  0.7665  1.0
  S  S1  4  0.0998  0.5000  0.9634  1.0
  Br  Br2  4  0.1395  0.0000  0.3464  1.0
]