data_[Tl2Ge1As2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  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 [6.5985]
_cell_length_b [6.5985]
_cell_length_c [7.4307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Tl2Ge(AsS3)2]
_chemical_formula_sum '[Tl2 Ge1 As2 S6]'
_cell_volume [280.1906]
_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
[
  Tl  Tl0  2  0.3333  0.6667  0.6172  1.0
  Ge  Ge1  1  0.0000  0.0000  0.0000  1.0
  As  As2  2  0.3333  0.6667  0.0590  1.0
  S  S3  6  0.1099  0.7842  0.2116  1.0
]