data_[Mg1Tl2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0393]
_cell_length_b [5.7799]
_cell_length_c [10.6885]
_cell_angle_alpha [80.9530]
_cell_angle_beta [85.8382]
_cell_angle_gamma [88.1895]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg(TlS4)2]
_chemical_formula_sum '[Mg1 Tl2 S8]'
_cell_volume [306.5723]
_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
[
  Mg  Mg0  1  0.0000  0.0000  0.0000  1
  Tl  Tl1  2  0.4827  0.5062  0.2309  1
  S  S2  2  0.0012  0.5730  0.0816  1
  S  S3  2  0.0297  0.6162  0.5533  1
  S  S4  2  0.3582  0.9871  0.4452  1
  S  S5  2  0.4794  0.0255  0.0966  1
]