data_[Tl2Ge1As1S4]
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 [P1]
_cell_length_a [5.6579]
_cell_length_b [6.2832]
_cell_length_c [7.0286]
_cell_angle_alpha [103.5455]
_cell_angle_beta [100.1056]
_cell_angle_gamma [111.2653]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl2GeAsS4]
_chemical_formula_sum '[Tl2 Ge1 As1 S4]'
_cell_volume [216.8218]
_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  1  0.5219  0.5164  0.9984  1
  Tl  Tl1  1  0.7583  0.9740  0.7698  1
  Ge  Ge2  1  0.3173  0.0119  0.2923  1
  As  As3  1  0.0584  0.4582  0.4894  1
  S  S4  1  0.0730  0.5545  0.1953  1
  S  S5  1  0.2881  0.0049  0.9688  1
  S  S6  1  0.6623  0.4328  0.5332  1
  S  S7  1  0.9338  0.0472  0.3657  1
]