data_[Ba2Tl2As2S8]
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
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1187]
_cell_length_b [6.8444]
_cell_length_c [9.0845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2265]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaTlAsS4]
_chemical_formula_sum '[Ba2 Tl2 As2 S8]'
_cell_volume [427.0908]
_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  0.2348  0.7500  0.5490  1.0
  Tl  Tl1  2  0.2563  0.7500  0.0566  1.0
  As  As2  2  0.2049  0.2500  0.2906  1.0
  S  S3  4  0.0093  0.5039  0.2445  1.0
  S  S4  2  0.3474  0.2500  0.5372  1.0
  S  S5  2  0.4089  0.2500  0.1507  1.0
]