data_[Ba1Ge1As2S8]
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
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.1251]
_cell_length_b [6.1251]
_cell_length_c [9.0154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [BaGe(AsS4)2]
_chemical_formula_sum '[Ba1 Ge1 As2 S8]'
_cell_volume [292.9131]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Ge  Ge1  1  0.0000  0.0000  0.5000  1
  As  As2  2  0.3333  0.6667  0.7307  1
  S  S3  6  0.0114  0.6996  0.3273  1
  S  S4  2  0.3333  0.6667  0.9678  1
]