data_[Ba8Ge4Pb2Se16Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ge  2.0100  1.2500  0.7700
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.6567]
_cell_length_b [12.6292]
_cell_length_c [9.1974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ba4Ge2Pb(Se4Br)2]
_chemical_formula_sum '[Ba8 Ge4 Pb2 Se16 Br4]'
_cell_volume [1121.6855]
_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
[
  Ba  Ba0  4  0.2403  0.0798  0.3952  1
  Ba  Ba1  4  0.2435  0.5727  0.1006  1
  Ge  Ge2  2  0.0000  0.3417  0.3045  1
  Ge  Ge3  2  0.0000  0.8517  0.1905  1
  Pb  Pb4  2  0.0000  0.7472  0.5440  1
  Se  Se5  4  0.2031  0.8103  0.3275  1
  Se  Se6  4  0.2133  0.3119  0.1901  1
  Se  Se7  2  0.0000  0.0345  0.1272  1
  Se  Se8  2  0.0000  0.2470  0.5290  1
  Se  Se9  2  0.0000  0.5311  0.3707  1
  Se  Se10  2  0.0000  0.7498  0.9733  1
  Br  Br11  2  0.0000  0.4707  0.8497  1
  Br  Br12  2  0.0000  0.9782  0.6499  1
]