data_[Tl4As2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.4435]
_cell_length_b [8.7209]
_cell_length_c [21.1442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Tl2AsS]
_chemical_formula_sum '[Tl4 As2 S2]'
_cell_volume [819.3573]
_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
[
  Tl  Tl0  2  0.0000  0.3220  0.5724  1
  Tl  Tl1  1  0.5000  0.0000  0.5395  1
  Tl  Tl2  1  0.5000  0.5000  0.3962  1
  As  As3  1  0.0000  0.0000  0.6154  1
  As  As4  1  0.0000  0.5000  0.3248  1
  S  S5  2  0.5000  0.2826  0.4896  1
]