data_[Ba2Tl4Ge2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.4986]
_cell_length_b [9.6454]
_cell_length_c [6.3486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [BaTl2GeS4]
_chemical_formula_sum '[Ba2 Tl4 Ge2 S8]'
_cell_volume [520.4033]
_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  2  0.0000  0.0860  0.5498  1.0
  Tl  Tl1  4  0.2016  0.3612  0.0627  1.0
  Ge  Ge2  2  0.0000  0.7915  0.9789  1.0
  S  S3  4  0.2247  0.6911  0.0857  1.0
  S  S4  2  0.0000  0.0193  0.0493  1.0
  S  S5  2  0.0000  0.7698  0.6252  1.0
]